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Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase
17 Jun 2024 | BioXFEL Publications | Contributor(s): Roberto Efraín Díaz, Andrew K Ecker, Galen J Correy, Pooja Asthana, Iris Diane Young, Bryan Faust, Michael Thompson, Ian B Seiple, Steven Van Dyken, Richard M Locksley, James Fraser
http://dx.doi.org/10.7554/elife.89918.3 Chitin is an abundant biopolymer and pathogen-associated molecular pattern that stimulates a host innate immune response. Mammals express chitin-binding and chitin-degrading proteins to remove chitin from the body. One of these proteins, Acidic Mammalian …
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Rosace: a robust deep mutational scanning analysis framework employing position and mean-variance shrinkage
24 May 2024 | BioXFEL Publications | Contributor(s): Jingyou Rao, Ruiqi Xin, Christian Macdonald, Matthew K. Howard, Gabriella O. Estevam, Sook Wah Yee, Mingsen Wang, James Fraser, Willow Coyote-Maestas, Harold Pimentel
http://dx.doi.org/10.1186/s13059-024-03279-7 AbstractDeep mutational scanning (DMS) measures the effects of thousands of genetic variants in a protein simultaneously. The small sample size renders classical statistical methods ineffective. For example, p-values cannot be correctly calibrated when …
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Sugar ring alignment and dynamics underline cytarabine and gemcitabine inhibition on Pol η catalyzed DNA synthesis
10 May 2024 | BioXFEL Publications | Contributor(s): Caleb Chang, Grace Zhou, Christie Lee Luo, Sarah Eleraky, Madeline Moradi, Yang Gao
http://dx.doi.org/10.1016/j.jbc.2024.107361 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Chang, C., Zhou, G., Lee Luo, C., Eleraky, S., Moradi, M., & Gao, Y. (2024). Sugar ring alignment and dynamics underline cytarabine and gemcitabine inhibition on Pol η catalyzed DNA …
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Time-resolved cryogenic electron tomography for the study of transient cellular processes
08 May 2024 | BioXFEL Publications | Contributor(s): Joseph Yoniles, Jacob A. Summers, Kara Zielinski, Cali Antolini, Mayura Panjalingam, Stella Lisova, Frank R. Moss, Maximus Aldo Di Perna, Christopher Kupitz, Mark S. Hunter, Lois Pollack, Soichi Wakatsuki, Peter D. Dahlberg
http://dx.doi.org/10.1091/mbc.e24-01-0042 Cryogenic electron tomography (cryo-ET) is the highest resolution imaging technique applicable to the life sciences, enabling subnanometer visualization of specimens preserved in their near native states. The rapid plunge freezing process used to prepare …
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Abstract 2307 Evaluating the thermal stability of congenital heart diseases-associated TBX5 missense mutants
25 Mar 2024 | BioXFEL Publications | Contributor(s): Alejandro Rivera-Madera, Edwin Peña-Martínez, Jose Arcadio Rodriguez-Martinez
http://dx.doi.org/10.1016/j.jbc.2024.107071 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Rivera-Madera, A., Peña-Martínez, E., & Rodriguez-Martinez, J. (2024). Abstract 2307 Evaluating the thermal stability of congenital heart diseases-associated TBX5 missense mutants. Journal …
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Abstract 1473 Integrating Machine Learning and Functional Genomics to Prioritize CVD-associated Mutations Altering NKX2-5 and TBX5 DNA Binding
25 Mar 2024 | BioXFEL Publications | Contributor(s): Edwin Peña-Martínez, Diego Pomales-Matos, Alejandro Rivera-Madera, Jean Messon-Bird, Joshua Medina-Feliciano, Leandro Sanabria-Alberto, Adriana Barreiro-Rosario, Jeancarlos Rivera-Del Valle, Jose Arcadio Rodriguez-Martinez
http://dx.doi.org/10.1016/j.jbc.2024.106540 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Peña-Martínez, E., Pomales-Matos, D., Rivera-Madera, A., Messon-Bird, J., Medina-Feliciano, J., Sanabria-Alberto, L., Barreiro-Rosario, A., Rivera-Del Valle, J., & Rodríguez-Martínez, J. …
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Decoding Non-coding Variants: Recent Approaches to Studying Their Role in Gene Regulation and Human Diseases
01 Mar 2024 | BioXFEL Publications | Contributor(s): Edwin G. Peña-Martínez, Jose Arcadio Rodriguez-Martinez
http://dx.doi.org/10.31083/j.fbs1601004 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Peña-Martínez, E. G., & Rodríguez-Martínez, J. A. (2024). Decoding Non-coding Variants: Recent Approaches to Studying Their Role in Gene Regulation and Human Diseases. Frontiers in …
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Biochemical and Structural Studies of the Carminomycin 4-O-Methyltransferase DnrK
27 Feb 2024 | BioXFEL Publications | Contributor(s): Elnaz Jalali, Fengbin Wang, Brooke R. Overbay, Mitchell Miller, Khaled A. Shaaban, Larissa V. Ponomareva, Qing Ye, Hoda Saghaeiannejad-Esfahani, Minakshi Bhardwaj, Andrew D. Steele, Christiana N. Teijaro, Ben Shen, Steven G. Van Lanen, Qing-Bai She, S. Randal Voss, George Phillips, Jon S. Thorson
http://dx.doi.org/10.1021/acs.jnatprod.3c00947 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Jalali, E., Wang, F., Overbay, B. R., Miller, M. D., Shaaban, K. A., Ponomareva, L. V., Ye, Q., Saghaeiannejad-Esfahani, H., Bhardwaj, M., Steele, A. D., Teijaro, C. N., Shen, B., Van …
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Conformational dynamics of adenylate kinase in crystals
21 Feb 2024 | BioXFEL Publications | Contributor(s): Junhyung Kim, Sojin Moon, Tod D. Romo, Yifei Yang, Euiyoung Bae, George Phillips
http://dx.doi.org/10.1063/4.0000205 Adenylate kinase is a ubiquitous enzyme in living systems and undergoes dramatic conformational changes during its catalytic cycle. For these reasons, it is widely studied by genetic, biochemical, and biophysical methods, both experimental and theoretical. We …
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The Pixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches
12 Feb 2024 | BioXFEL Publications | Contributor(s): Gihan Kaushylal Ketawala, Caitlin M. Reiter, Petra Fromme, Sabine Botha
http://dx.doi.org/10.1107/s1600576724000116 Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, …
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Sequence-dependent conformational preferences of disordered single-stranded RNA
08 Feb 2024 | BioXFEL Publications | Contributor(s): Tong Wang, Weiwei He, Suzette A. Pabit, Serdal Kirmizialtin, Lois Pollack
http://dx.doi.org/10.1016/j.bpj.2023.11.2762 journal-article Wang, T., He, W., Pabit, S. A., Kirmizialtin, S., & Pollack, L. (2024). Sequence-dependent conformational preferences of disordered single-stranded RNA. Biophysical Journal, 123(3), 453a–454a. …
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Product-stabilized filamentation by human glutamine synthetase allosterically tunes activity
08 Feb 2024 | BioXFEL Publications | Contributor(s): Eric R. Greene, Richard Muniz, Hiroki Yamamura, Samuel Hoff, Angelika Arada, Priyanka Bajaj, Daphne Chen, John D. Lee, Massimiliano Bonomi, Justin M. Kollman, James Fraser
http://dx.doi.org/10.1016/j.bpj.2023.11.2135 journal-article Greene, E. R., Muniz, R., Yamamura, H., Hoff, S., Arada, A., Bajaj, P., Chen, D., Lee, J. D., Bonomi, M., Kollman, J. M., & Fraser, J. (2024). Product-stabilized filamentation by human glutamine synthetase allosterically tunes activity. …
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Computing a Bayesian multi-state model of a protein structure from an X-ray diffraction pattern
08 Feb 2024 | BioXFEL Publications | Contributor(s): Matthew P. Hancock, James Fraser, Andrej Sali
http://dx.doi.org/10.1016/j.bpj.2023.11.1276 journal-article Hancock, M. P., Fraser, J. S., & Sali, A. (2024). Computing a Bayesian multi-state model of a protein structure from an X-ray diffraction pattern. Biophysical Journal, 123(3), 200a–201a. https://doi.org/10.1016/j.bpj.2023.11.1276
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Extracting conformational heterogeneity from 2D and 3D cryo-EM data
08 Feb 2024 | BioXFEL Publications | Contributor(s): Samuel Hoff, Massimiliano Bonomi, James Fraser, Eric Greene
http://dx.doi.org/10.1016/j.bpj.2023.11.376 journal-article Hoff, S., Bonomi, M., Fraser, J., & Greene, E. (2024). Extracting conformational heterogeneity from 2D and 3D cryo-EM data. Biophysical Journal, 123(3), 50a–51a. https://doi.org/10.1016/j.bpj.2023.11.376
Samuel Hoff and Massimiliano …
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Blue and red in the protein world: Photoactive yellow protein and phytochromes as revealed by time-resolved crystallography
31 Jan 2024 | BioXFEL Publications | Contributor(s): Marius Schmidt, Emina Stojkovic
http://dx.doi.org/10.1063/4.0000233 Time-resolved crystallography (TRX) is a method designed to investigate functional motions of biological macromolecules on all time scales. Originally a synchrotron-based method, TRX is enabled by the development of TR Laue crystallography (TRLX). TR serial …
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Coronavirus M Protein Trafficking in Epithelial Cells Utilizes a Myosin Vb Splice Variant and Rab10
10 Jan 2024 | BioXFEL Publications | Contributor(s): Lynne A. Lapierre, Joseph T. Roland, Elizabeth H. Manning, Catherine Caldwell, Honor L. Glenn, Pierre-Olivier Vidalain, Frederic Tangy, Brenda Hogue, C. A. M. De Haan, James R. Goldenring
http://dx.doi.org/10.3390/cells13020126 The membrane (M) glycoprotein of coronaviruses (CoVs) serves as the nidus for virion assembly. Using a yeast two-hybrid screen, we identified the interaction of the cytosolic tail of Murine Hepatitis Virus (MHV-CoV) M protein with Myosin Vb (MYO5B), …
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Time-resolved Crystallography on Protein Photoreceptors and Enzymes
08 Dec 2023 | BioXFEL Publications | Contributor(s): Marius Schmidt
http://dx.doi.org/10.1039/bk9781837670154-00203 Time-resolved macromolecular crystallography (TRX) unifies structure determination of biomolecules with chemical kinetics. Developed at synchrotron light sources, TRX has been transformed by serial femtosecond crystallography (SFX) at X-ray free …
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Prioritizing cardiovascular disease-associated variants altering NKX2-5 and TBX5 binding through an integrative computational approach
03 Nov 2023 | BioXFEL Publications | Contributor(s): Edwin G. Peña-Martínez, Diego A. Pomales-Matos, Alejandro Rivera-Madera, Jean L. Messon-Bird, Joshua G. Medina-Feliciano, Leandro Sanabria-Alberto, Adriana C. Barreiro-Rosario, Jeancarlos Rivera-Del Valle, Jessica M. Rodríguez-Ríos, Jose Arcadio Rodriguez-Martinez
http://dx.doi.org/10.1016/j.jbc.2023.105423 journal-article Peña-Martínez, E. G., Pomales-Matos, D. A., Rivera-Madera, A., Messon-Bird, J. L., Medina-Feliciano, J. G., Sanabria-Alberto, L., Barreiro-Rosario, A. C., Rivera-Del Valle, J., Rodríguez-Ríos, J. M., & Rodríguez-Martínez, J. A. …
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Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3Kα Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia
02 Nov 2023 | BioXFEL Publications | Contributor(s): Andreas Varkaris, Ermira Pazolli, Hakan Gunaydin, Qi Wang, Levi Pierce, Alessandro A. Boezio, Artemisa Bulku, Lucian DiPietro, Cary Fridrich, Adam Frost, Fabrizio Giordanetto, Erika P. Hamilton, Katherine Harris, Michael Holliday, Tamieka L. Hunter, Amanda Iskandar, Yongli Ji, Alexandre Larivée, Jonathan R. LaRochelle, André Lescarbeau, Fabien Llambi, Brenda Lormil, Mary M. Mader, Brenton G. Mar, Iain Martin, Thomas H. McLean, Klaus Michelsen, Yakov Pechersky, Erika Puente-Poushnejad, Kevin Raynor, Dipali Rogala, Ramin Samadani, Alison M. Schram, Kelley Shortsleeves, Sweta Swaminathan, Shahein Tajmir, Gege Tan, Yong Tang, Roberto Valverde, Bryan Wehrenberg, Jeremy Wilbur, Bret R. Williams, Hongtao Zeng, Hanmo Zhang, W. Patrick Walters, Beni B. Wolf, David E. Shaw, Donald A. Bergstrom, James Watters, James Fraser, Pascal D. Fortin, D. Randal Kipp
http://dx.doi.org/10.1158/2159-8290.cd-23-0944 Abstract
PIK3CA (PI3Kα) is a lipid kinase commonly mutated in cancer, including ∼40% of hormone receptor–positive breast cancer. The most frequently observed mutants occur in the kinase and …
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Identification of the native Torpedo californica nicotinic acetylcholine receptor's glycan composition after a multi‐step sequential purification method using MALDI‐ToF MS
31 Oct 2023 | BioXFEL Publications | Contributor(s): Rafael Maldonado‐Hernández, Orestes Quesada, José A. González‐Feliciano, Abel Baerga‐Ortiz, José A. Lasalde‐Dominicci
http://dx.doi.org/10.1002/pmic.202300151 AbstractThe Cys‐loop pentameric ligand‐gated ion channels comprise a dynamic group of proteins that have been extensively studied for decades, yielding a wealth of findings at both the structural and functional levels. The nicotinic acetylcholine …
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Structural analysis of wild-type and Val120Thr mutant Candida boidinii formate dehydrogenase by X-ray crystallography
20 Oct 2023 | BioXFEL Publications | Contributor(s): Mehmet Gul, Busra Yuksel, Huri Bulut, Hasan Demirci
http://dx.doi.org/10.1107/s2059798323008070
Candida boidinii NAD+-dependent formate dehydrogenase (CbFDH) has gained significant attention for its potential application in the production of biofuels and various industrial chemicals from inorganic carbon dioxide. The present study …
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Atomistic structure of the SARS-CoV-2 pseudoknot in solution from SAXS-driven molecular dynamics
11 Oct 2023 | BioXFEL Publications | Contributor(s): Weiwei He, Josue San Emeterio, Michael T Woodside, Serdal Kirmizialtin, Lois Pollack
http://dx.doi.org/10.1093/nar/gkad809 Abstract
SARS-CoV-2 depends on −1 programmed ribosomal frameshifting (−1 PRF) to express proteins essential for its replication. The RNA pseudoknot stimulating −1 PRF is thus an attractive drug target. However, the structural models of this …
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RNA structures and dynamics with Å resolution revealed by x-ray free-electron lasers
27 Sep 2023 | BioXFEL Publications | Contributor(s): Kara Zielinski, Shuo Sui, Suzette A. Pabit, Daniel A. Rivera, Tong Wang, Qingyue Hu, Maithri M. Kashipathy, Stella Lisova, Chris B. Schaffer, Valerio Mariani, Mark S. Hunter, Christopher Kupitz, Frank R. Moss, Frédéric P. Poitevin, Thomas D. Grant, Lois Pollack
http://dx.doi.org/10.1126/sciadv.adj3509 RNA macromolecules, like proteins, fold to assume shapes that are intimately connected to their broadly recognized biological functions; however, because of their high charge and dynamic nature, RNA structures are far more challenging to determine. We …
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The mythical metal – insights on the accuracy of metal identification in structural biology
26 Sep 2023 | BioXFEL Publications | Contributor(s): Edward Snell, Elspeth F. Garman, Geoff W. Grime, Aina E. Cohen, Sarah EJ Bowman
http://dx.doi.org/10.1107/s2053273323097188 journal-article Snell, E. H., Garman, E. F., Grime, G. W., Cohen, A. E., & Bowman, S. E. J. (2023). The mythical metal – insights on the accuracy of metal identification in structural biology. Acta Crystallographica Section A Foundations and Advances, …
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A user-friendly plug-and-play cyclic olefin copolymer-based microfluidic chip for room-temperature, fixed-target serial crystallography
25 Sep 2023 | BioXFEL Publications | Contributor(s): Zhongrui Liu, Kevin Gu, Megan Shelby, Deepshika Gilbile, Artem Y. Lyubimov, Silvia Russi, Aina E. Cohen, Sankar Raju Narayanasamy, Sabine Botha, Christopher Kupitz, Raymond G. Sierra, Fredric Poitevin, Antonio Gilardi, Stella Lisova, Matthew Coleman, Matthias Frank, Tonya L. Kuhl
http://dx.doi.org/10.1107/s2059798323007027 Over the past two decades, serial X-ray crystallography has enabled the structure determination of a wide range of proteins. With the advent of X-ray free-electron lasers (XFELs), ever-smaller crystals have yielded high-resolution diffraction and …
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Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography
18 Sep 2023 | BioXFEL Publications | Contributor(s): Alexander M. Wolff, Eriko Nango, Iris Diane Young, Aaron S. Brewster, Minoru Kubo, Takashi Nomura, Michihiro Sugahara, Shigeki Owada, Benjamin A. Barad, Kazutaka Ito, Asmit Bhowmick, Sergio Carbajo, Tomoya Hino, James Holton, Dohyun Im, Lee J. O’Riordan, Tomoyuki Tanaka, Rie Tanaka, Raymond G. Sierra, Fumiaki Yumoto, Kensuke Tono, So Iwata, Nicholas K. Sauter, James Fraser, Michael Thompson
http://dx.doi.org/10.1038/s41557-023-01329-4 AbstractUnderstanding and controlling protein motion at atomic resolution is a hallmark challenge for structural biologists and protein engineers because conformational dynamics are essential for complex functions such as enzyme catalysis and allosteric …
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Synthesis of Novel Heterocyclic Ferrocenyl Chalcones and Their Biological Evaluation
11 Sep 2023 | BioXFEL Publications | Contributor(s): Ámbar M. Alsina-Sánchez, Sebastián Montalvo-Vázquez, Nilmary Grafals-Ruiz, Carmen Acosta, Emily M. Ormé, Israel Rodriguez, Sara M. Delgado-Rivera, Arthur Tinoco, Suranganie Dharmawardhane, Ingrid C. Montes-González
http://dx.doi.org/10.1021/acsomega.3c01830 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Alsina-Sánchez, Á. M., Montalvo-Vázquez, S., Grafals-Ruiz, N., Acosta, C., Ormé, E. M., Rodríguez, I., Delgado-Rivera, S. M., Tinoco, A. D., Dharmawardhane, S., & Montes-González, I. C. …
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Detection of a Geminate Photoproduct of Bovine Cytochrome c Oxidase by Time-Resolved Serial Femtosecond Crystallography
11 Sep 2023 | BioXFEL Publications | Contributor(s): Izumi Ishigami, Sergio Carbajo, Nadia Zatsepin, Masahide Hikita, Chelsie E Conrad, Garrett Charles Nelson, Jesse David Coe, Shibom Basu, Thomas Grant, Matthew H. Seaberg, Raymond G. Sierra, Mark S. Hunter, Petra Fromme, Raimund Fromme, Denis L. Rousseau, Syun-Ru Yeh
http://dx.doi.org/10.1021/jacs.3c07803 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Ishigami, I., Carbajo, S., Zatsepin, N., Hikita, M., Conrad, C. E., Nelson, G., Coe, J., Basu, S., Grant, T., Seaberg, M. H., Sierra, R. G., Hunter, M. S., Fromme, P., Fromme, R., Rousseau, D. …
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A type 2 immune circuit in the stomach controls mammalian adaptation to dietary chitin
07 Sep 2023 | BioXFEL Publications | Contributor(s): Do-Hyun Kim, Yilin Wang, Haerin Jung, Rachael L. Field, Xinya Zhang, Ta-Chiang Liu, Changqing Ma, James Fraser, Jonathan R. Brestoff, Steven J. Van Dyken
http://dx.doi.org/10.1126/science.add5649 Dietary fiber improves metabolic health, but host-encoded mechanisms for digesting fibrous polysaccharides are unclear. In this work, we describe a mammalian adaptation to dietary chitin that is coordinated by gastric innate immune activation and acidic …
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Heterogeneity in M. tuberculosis β-lactamase inhibition by Sulbactam
07 Sep 2023 | BioXFEL Publications | Contributor(s): Tek Narsingh Malla, Kara Zielinski, Luis Aldama, Sasa Bajt, Denisse Feliz, Brendon Hayes, Mark S. Hunter, Christopher Kupitz, Stella Lisova, Juraj Knoska, Jose Manuel Martin-Garcia, Valerio Mariani, Suraj Pandey, Ishwor Poudyal, Raymond G. Sierra, Alexandra Tolstikova, Oleksandr Yefanov, Chung Hong Yoon, Abbas Ourmazd, Petra Fromme, Peter Schwander, Anton Barty, Henry Chapman, Emina Stojkovic, Alexander Batyuk, Sébastien Boutet, George Phillips, Lois Pollack, Marius Schmidt
http://dx.doi.org/10.1038/s41467-023-41246-1 AbstractFor decades, researchers have elucidated essential enzymatic functions on the atomic length scale by tracing atomic positions in real-time. Our work builds on possibilities unleashed by mix-and-inject serial crystallography (MISC) at X-ray free …
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A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication in vivo
31 Aug 2023 | BioXFEL Publications | Contributor(s): Taha Y. Taha, Rahul K. Suryawanshi, Irene P. Chen, Galen J. Correy, Maria McCavitt-Malvido, Patrick C. O’Leary, Manasi P. Jogalekar, Morgan E. Diolaiti, Gabriella R. Kimmerly, Chia-Lin Tsou, Ronnie Gascon, Mauricio Montano, Luis Martinez-Sobrido, Nevan J. Krogan, Alan Ashworth, James Fraser, Melanie Ott
http://dx.doi.org/10.1371/journal.ppat.1011614 Despite unprecedented efforts, our therapeutic arsenal against SARS-CoV-2 remains limited. The conserved macrodomain 1 (Mac1) in NSP3 is an enzyme exhibiting ADP-ribosylhydrolase activity and a possible drug target. To determine the role of Mac1 …
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Numerical modeling reveals improved organelle separation for dielectrophoretic ratchet migration
25 Aug 2023 | BioXFEL Publications | Contributor(s): Domin Koh, Mukul Sonker, Edgar A. Arriaga, Alexandra Ros
http://dx.doi.org/10.1002/elps.202300091 AbstractOrganelle size varies with normal and abnormal cell function. Thus, size‐based particle separation techniques are key to assessing the properties of organelle subpopulations differing in size. Recently, insulator‐based dielectrophoresis (iDEP) …
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Practical considerations for the analysis of time-resolved x-ray data
16 Aug 2023 | BioXFEL Publications | Contributor(s): Marius Schmidt
http://dx.doi.org/10.1063/4.0000196 The field of time-resolved macromolecular crystallography has been expanding rapidly after free electron lasers for hard x rays (XFELs) became available. Techniques to collect and process data from XFELs spread to synchrotron light sources. Although time-scales …
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Viral anti‐inflammatory serpin reduces immuno‐coagulopathic pathology in SARS‐CoV‐2 mouse models of infection
03 Aug 2023 | BioXFEL Publications | Contributor(s): Liqiang Zhang, Yize (Henry) Li, Karen Kibler, Simona Kraberger, Arvind Varsani, Julie Turk, Nora Elmadbouly, Emily Aliskevich, Laurel Spaccarelli, Bereket Estifanos, Junior Enow, Isabela Rivabem Zanetti, Nicholas Saldevar, Efrem Lim, Jessika Schlievert, Kyle Browder, Anjali Wilson, Fernando Arcos Juan, Aubrey Pinteric, Aman Garg, Henna Monder, Rohan Saju, Savanah Gisriel, Bertram Jacobs, Timothy L Karr, Esther Borges Florsheim, Vivek Kumar, John Wallen, Masmudur Rahman, Grant McFadden, Brenda Hogue, Alexandra R Lucas
http://dx.doi.org/10.15252/emmm.202317376 AbstractSARS‐CoV‐2 acute respiratory distress syndrome (ARDS) induces uncontrolled lung inflammation and coagulopathy with high mortality. Anti‐viral drugs and monoclonal antibodies reduce early COVID‐19 severity, but treatments for late‐stage …
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Crystal Structure of 4-Hydroxybutyryl-CoA Synthetase (ADP-forming): A Key Enzyme in the Thaumarchaeal Hydroxypropionate/Hydroxybutyrate cycle
31 Jul 2023 | BioXFEL Publications | Contributor(s): Hasan Demirci, J Johnson, Bradley Tolar, Bilge Tosun, Yasuo Yoshikuni, Christopher Francis, Soichi Wakatsuki
http://dx.doi.org/10.21203/rs.3.rs-3173078/v1 Abstract
The 3-hydroxypropionate/4-hydroxybutyrate (3HP/4HB) cycle from ammonia-oxidizing Thaumarchaeota is currently considered the most energy-efficient aerobic carbon fixation pathway. The Nitrosopumilus maritimus 4-hydroxybutyryl-CoA …
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Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data
27 Jul 2023 | BioXFEL Publications | Contributor(s): Siyuan Du, Stephanie A. Wankowicz, Filip Yabukarski, Tzanko Doukov, Daniel Herschlag, James Fraser
http://dx.doi.org/10.1016/bs.mie.2023.06.009 book-chapter Du, S., Wankowicz, S. A., Yabukarski, F., Doukov, T., Herschlag, D., & Fraser, J. S. (2023). Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods in Enzymology. …
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A deep learning solution for crystallographic structure determination
25 May 2023 | BioXFEL Publications | Contributor(s): Tom Pan, Shikai Jin, Mitchell Miller, Anastasios Kyrillidis, George Phillips
http://dx.doi.org/10.1107/s2052252523004293 The general de novo solution of the crystallographic phase problem is difficult and only possible under certain conditions. This paper develops an initial pathway to a deep learning neural network approach for the phase problem in protein crystallography, …
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Rapid and efficient ambient temperature X-ray crystal structure determination at Turkish Light Source
19 May 2023 | BioXFEL Publications | Contributor(s): Mehmet Gul, Esra Ayan, Ebru Destan, J. Austin Johnson, Alaleh Shafiei, Abdullah Kepceoğlu, Merve Yilmaz, Fatma Betül Ertem, İlkin Yapici, Bilge Tosun, Nilüfer Baldir, Nurettin Tokay, Zeliş Nergiz, Gözde Karakadioğlu, Seyide Seda Paydos, Cahine Kulakman, Cengiz Kaan Ferah, Ömür Güven, Necati Atalay, Enver Kamil Akcan, Haluk Cetinok, Nazlı Eylül Arslan, Kardelen Şabanoğlu, Bengisu Aşci, Serra Tavli, Helin Gümüsboğa, Sevde Altuntaş, Masami Otsuka, Mikako Fujita, Şaban Teki̇n, Halilibrahim Çi̇ftçi̇, Serdar Durdaği, Ezgi Karaca, Burcu Kaplan Türköz, Burak Veli Kabasakal, Ahmet Kati, Hasan DeMi̇rci̇
http://dx.doi.org/10.1038/s41598-023-33989-0 AbstractHigh-resolution biomacromolecular structure determination is essential to better understand protein function and dynamics. Serial crystallography is an emerging structural biology technique which has fundamental limitations due to either sample …
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Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering
02 May 2023 | BioXFEL Publications | Contributor(s): Kara Zielinski, Andrea Katz, George Douglas Calvey, Suzette A. Pabit, Shawn K. Milano, Cody Aplin, Josue San Emeterio, Richard A. Cerione, Lois Pollack
http://dx.doi.org/10.1107/s2052252523003482 Advances in time-resolved structural techniques, mainly in macromolecular crystallography and small-angle X-ray scattering (SAXS), allow for a detailed view of the dynamics of biological macromolecules and reactions between binding partners. Of particular …
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Copper Based Antibacterial Compounds: Potential Targeting Pathways and Current Drug Design Trends.
28 Apr 2023 | BioXFEL Publications | Contributor(s): Aixa M. Orta-Rivera, Yazmary Meléndez-Contés, Nataniel Rivera-Berríos, Adriana M. Gómez-Cardona, Andrés Ramos-Rodríguez, Claudia Cruz-Santiago, Christian González-Dumeng, Janangelis López, Jansteven Escribano, Jared J. Rivera-Otero, Josean Díaz-Rivera, Sebastián C. Díaz-Vélez, Zulemaría Feliciano-Delgado, Arthur Tinoco
http://dx.doi.org/10.20944/preprints202304.1124.v1 Classical antibacterial drugs were designed to target specific bacterial properties distinct from host human cells to maximize potency and selectivity. These designs were quite effective as they could be easily derivatized to bear next generation …
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Inter-Bragg crystallographic phase retrieval from shape transforms, stacking faults and substitutional disorder
31 Mar 2023 | BioXFEL Publications | Contributor(s): J.P.J. Chen, K. Pande, J.J. Donatelli, A.V. Martin, K. Ayyer, H.N. Chapman, R. Bean, K.E. Schmidt, R.A. Kirian
http://dx.doi.org/10.1016/j.ultramic.2023.113728 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Chen, J. P. J., Pande, K., Donatelli, J. J., Martin, A. V., Ayyer, K., Chapman, H. N., Bean, R., Schmidt, K. E., & Kirian, R. A. (2023). Inter-Bragg crystallographic phase retrieval …
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Randomness in time-resolved serial crystallography data: alternatives to the binning and averaging approach
17 Mar 2023 | BioXFEL Publications | Contributor(s): C. Casadei, A. Hosseinizadeh, G. Schertler, A. Ourmazd, R. Santra
http://dx.doi.org/10.1107/s2053273322095742 journal-article Casadei, C., Hosseinizadeh, A., Schertler, G., Ourmazd, A., & Santra, R. (2022). Randomness in time-resolved serial crystallography data: alternatives to the binning and averaging approach. Acta Crystallographica Section A Foundations …
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Polymer-based microfluidic device for on-chip counter-diffusive crystallization and in situ X-ray crystallography at room temperature
13 Mar 2023 | BioXFEL Publications | Contributor(s): Sarthak Saha, Can Özden, Alfred Samkutty, Silvia Russi, Aina Cohen, Margaret M. Stratton, Sarah Perry
http://dx.doi.org/10.1039/d2lc01194h Here we have reported novel polymeric devices to control fluid flow using surface forces and capillary action to facilitate counter-diffusive, on-chip protein crystallization. journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Saha, S., Özden, C., …
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Robust total X-ray scattering workflow to study correlated motion of proteins in crystals
03 Mar 2023 | BioXFEL Publications | Contributor(s): Steve P. Meisburger, David Case, Nozomi Ando
http://dx.doi.org/10.1038/s41467-023-36734-3 AbstractThe breathing motions of proteins are thought to play a critical role in function. However, current techniques to study key collective motions are limited to spectroscopy and computation. We present a high-resolution experimental approach based …
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20 years of crystal hits: progress and promise in ultrahigh-throughput crystallization screening
27 Feb 2023 | BioXFEL Publications | Contributor(s): Miranda Lynch, M. Elizabeth Snell, Stephen A. Potter, Edward Snell, Sarah EJ Bowman
http://dx.doi.org/10.1107/s2059798323001274 Diffraction-based structural methods contribute a large fraction of the biomolecular structural models available, providing a critical understanding of macromolecular architecture. These methods require crystallization of the target molecule, which …
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DIMPLE: deep insertion, deletion, and missense mutation libraries for exploring protein variation in evolution, disease, and biology
24 Feb 2023 | BioXFEL Publications | Contributor(s): Christian B. Macdonald, David Nedrud, Patrick Rockefeller Grimes, Donovan Trinidad, James Fraser, Willow Coyote-Maestas
http://dx.doi.org/10.1186/s13059-023-02880-6 AbstractInsertions and deletions (indels) enable evolution and cause disease. Due to technical challenges, indels are left out of most mutational scans, limiting our understanding of them in disease, biology, and evolution. We develop a low cost and bias …
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Biological function investigated by time-resolved structure determination
21 Feb 2023 | BioXFEL Publications | Contributor(s): Marius Schmidt
http://dx.doi.org/10.1063/4.0000177 Inspired by recent progress in time-resolved x-ray crystallography and the adoption of time-resolution by cryo-electronmicroscopy, this article enumerates several approaches developed to become bigger/smaller, faster, and better to gain new insight into the …
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Data assimilation in operator algebras
17 Feb 2023 | BioXFEL Publications | Contributor(s): David Freeman, Dimitrios Giannakis, Brian Mintz, Abbas Ourmazd, Joanna Slawinska
http://dx.doi.org/10.1073/pnas.2211115120 We develop an algebraic framework for sequential data assimilation of partially observed dynamical systems. In this framework, Bayesian data assimilation is embedded in a nonabelian operator algebra, which provides a representation of observables by …
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Reaction coordinate dependent fibrillar formation of human glutamine synthetase tunes activity
10 Feb 2023 | BioXFEL Publications | Contributor(s): Eric R. Greene, Richard Muniz, Angelika Arada, D. John Lee, Daphne Chen, Erin Thompson, Hiroki Yamamura, Justin M. Kollman, James Fraser
http://dx.doi.org/10.1016/j.bpj.2022.11.2541 journal-article Greene, E. R., Muniz, R., Arada, A., Lee, D. J., Chen, D., Thompson, E., Yamamura, H., Kollman, J. M., & Fraser, J. (2023). Reaction coordinate dependent fibrillar formation of human glutamine synthetase tunes activity. Biophysical …
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X-ray scattering exhibits time-resolved view of rhodopsin activation
10 Feb 2023 | BioXFEL Publications | Contributor(s): C. Swathi K. Menon, Konstantinos Karpos, Thomas D. Grant, Andrey V. Struts, Steven D.E. Fried, Suchithranga M.D.C. Perera, Irina V. Kosheleva, Leslie Salas-Estrada, Alan Grossfield, Petra Fromme, Richard Kirian, Michael F. Brown
http://dx.doi.org/10.1016/j.bpj.2022.11.1170 journal-article Menon, C. S. K., Karpos, K., Grant, T. D., Struts, A. V., Fried, S. D. E., Perera, S. M. D. C., Kosheleva, I. V., Salas-Estrada, L., Grossfield, A., Fromme, P., Kirian, R. A., & Brown, M. F. (2023). X-ray scattering exhibits …
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Large language models generate functional protein sequences across diverse families
26 Jan 2023 | BioXFEL Publications | Contributor(s): Ali Madani, Ben Krause, Eric R. Greene, Subu Subramanian, Benjamin P. Mohr, James Holton, Jose Luis Olmos, Caiming Xiong, Zachary Z. Sun, Richard Socher, James Fraser, Nikhil Naik
http://dx.doi.org/10.1038/s41587-022-01618-2 journal-article Madani, A., Krause, B., Greene, E. R., Subramanian, S., Mohr, B. P., Holton, J. M., Olmos, J. L., Xiong, C., Sun, Z. Z., Socher, R., Fraser, J. S., & Naik, N. (2023). Large language models generate functional protein sequences across …
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Energy landscapes from cryo-EM snapshots: a benchmarking study
25 Jan 2023 | BioXFEL Publications | Contributor(s): Raison Dsouza, Ghoncheh Mashayekhi, Roshanak Etemadpour, Peter Schwander, Abbas Ourmazd
http://dx.doi.org/10.1038/s41598-023-28401-w AbstractBiomolecules undergo continuous conformational motions, a subset of which are functionally relevant. Understanding, and ultimately controlling biomolecular function are predicated on the ability to map continuous conformational motions, and …
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Poster Template PPT
19 Jan 2023 | Downloads | Contributor(s): Nicole Terranova
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Room-temperature structural studies of SARS-CoV-2 protein NendoU with an X-ray free-electron laser
10 Jan 2023 | BioXFEL Publications | Contributor(s): Rebecca Jeanne Jernigan, Dhenugen Logeswaran, Diandra Doppler, Nirupa Nagaratnam, Mukul Sonker, Jay-How Yang, Gihan Kaushylal Ketawala, Jose M. Martin-Garcia, Megan Shelby, Thomas D. Grant, Valerio Mariani, Alexandra Tolstikova, Michelle Z. Sheikh, Mimi Cho Yung, Matthew Coleman, Sahba Zaare, Emily K. Kaschner, Mohammad Towshif Rabbani, Reza Nazari, Michele A. Zacks, Brandon Hayes, Raymond G. Sierra, Mark S. Hunter, Stella Lisova, Alexander Batyuk, Christopher Kupitz, Sebastien Boutet, Debra T. Hansen, Richard Kirian, Marius Schmidt, Raimund Fromme, Matthias Frank, Alexandra Ros, Julian J.-L. Chen, Sabine Botha, Petra Fromme
http://dx.doi.org/10.1016/j.str.2022.12.009 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Jernigan, R. J., Logeswaran, D., Doppler, D., Nagaratnam, N., Sonker, M., Yang, J.-H., Ketawala, G., Martin-Garcia, J. M., Shelby, M. L., Grant, T. D., Mariani, V., Tolstikova, A., Sheikh, …
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Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
04 Jan 2023 | BioXFEL Publications | Contributor(s): Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro S. Radchenko, Yurii S. Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank Von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James Fraser
http://dx.doi.org/10.1073/pnas.2212931120 The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small-molecule inhibitors of Mac1 have great …
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The crystal structure of Vibrio cholerae (6-4) photolyase reveals interactions with cofactors and a DNA-binding region
14 Dec 2022 | BioXFEL Publications | Contributor(s): Baris Cakilkaya, Ibrahim Halil Kavakli, Hasan Demirci
http://dx.doi.org/10.1016/j.jbc.2022.102794 journal-article Cakilkaya, B., Kavakli, I. H., & DeMirci, H. (2023). The crystal structure of Vibrio cholerae (6-4) photolyase reveals interactions with cofactors and a DNA-binding region. Journal of Biological Chemistry, 299(1), 102794. …
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Regulation of light energy conversion between linear and cyclic electron flow within photosystem II controlled by the plastoquinone/quinol redox poise
27 Nov 2022 | BioXFEL Publications | Contributor(s): Colin Gates, Gennady Ananyev, Shatabdi Roy-Chowdhury, Petra Fromme, G. Charles Dismukes
http://dx.doi.org/10.1007/s11120-022-00985-w journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Gates, C., Ananyev, G., Roy-Chowdhury, S., Fromme, P., & Dismukes, G. C. (2022). Regulation of light energy conversion between linear and cyclic electron flow within photosystem II …
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Protein motions visualized by femtosecond time-resolved crystallography: The case of photosensory vs photosynthetic proteins
14 Oct 2022 | BioXFEL Publications | Contributor(s): Sebastian Westenhoff, Petra Meszaros, Marius Schmidt
http://dx.doi.org/10.1016/j.sbi.2022.102481 journal-article Westenhoff, S., Meszaros, P., & Schmidt, M. (2022). Protein motions visualized by femtosecond time-resolved crystallography: The case of photosensory vs photosynthetic proteins. Current Opinion in Structural Biology, 77, 102481. …
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Identification of New L-Heptanoylphosphatidyl Inositol Pentakisphosphate Derivatives Targeting the Interaction with HIV-1 Gag by Molecular Modelling Studies
12 Oct 2022 | BioXFEL Publications | Contributor(s): Halilibrahim Ciftci, Belgin Sever, Esra Ayan, Mustafa Can, Hasan Demirci, Masami Otsuka, Amaç Fatih TuYuN, Hiroshi Tateishi, Mikako Fujita
http://dx.doi.org/10.3390/ph15101255 The HIV-1 Gag protein binds to the host cell membrane and assembles into immature particles. Then, in the course of immature virion budding, activated protease cleaves Gag into its main components: MA, CA, NC, and p6 proteins. The highly basic residues of MA …
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A language model beats alphafold2 on orphans
03 Oct 2022 | BioXFEL Publications | Contributor(s): Jennifer M. Michaud, Ali Madani, James Fraser
http://dx.doi.org/10.1038/s41587-022-01466-0 journal-article Michaud, J. M., Madani, A., & Fraser, J. S. (2022). A language model beats alphafold2 on orphans. Nature Biotechnology, 40(11), 1576–1577. https://doi.org/10.1038/s41587-022-01466-0
Jennifer M. Michaud and Ali Madani and James S. …
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Electrically stimulated droplet injector for reduced sample consumption in serial crystallography
29 Sep 2022 | BioXFEL Publications | Contributor(s): Mukul Sonker, Diandra Doppler, Ana Egatz-Gomez, Sahba Zaare, Mohammad T. Rabbani, Abhik Manna, Jorvani Cruz Villarreal, Garrett Charles Nelson, Gihan Kaushylal Ketawala, Konstantinos Karpos, Roberto C. Alvarez, Reza Nazari, Darren Gary Thifault, Rebecca Jeanne Jernigan, Dominik Oberthür, Huijong Han, Raymond Sierra, Mark S. Hunter, Alexander Batyuk, Christopher Kupitz, Robert E. Sublett, Frederic Poitevin, Stella Lisova, Valerio Mariani, Alexandra Tolstikova, Sebastien Boutet, Marc Messerschmidt, J. Domingo Meza-Aguilar, Raimund Fromme, Jose M. Martin-Garcia, Sabine Botha, Petra Fromme, Thomas D. Grant, Richard Kirian, Alexandra Ros
http://dx.doi.org/10.1016/j.bpr.2022.100081 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Sonker, M., Doppler, D., Egatz-Gomez, A., Zaare, S., Rabbani, M. T., Manna, A., Cruz Villarreal, J., Nelson, G., Ketawala, G. K., Karpos, K., Alvarez, R. C., Nazari, R., Thifault, D., …
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Expanding the eukaryotic genetic code with a biosynthesized 21st amino acid
28 Sep 2022 | BioXFEL Publications | Contributor(s): Kuan‐Lin Wu, Joshua A. Moore, Mitchell Miller, Yuda Chen, Catherine Lee, Weijun Xu, Zane Peng, Qinghui Duan, George Phillips, Rosa A. Uribe, Han Xiao
http://dx.doi.org/10.1002/pro.4443 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Wu, K., Moore, J. A., Miller, M. D., Chen, Y., Lee, C., Xu, W., Peng, Z., Duan, Q., Phillips, G. N., Uribe, R. A., & Xiao, H. (2022). Expanding the eukaryotic genetic code with a biosynthesized 21st …
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Contrast variation SAXS: Sample preparation protocols, experimental procedures, and data analysis
22 Sep 2022 | BioXFEL Publications | Contributor(s): Josue San Emeterio, Suzette A. Pabit, Lois Pollack
http://dx.doi.org/10.1016/bs.mie.2022.08.007 book-chapter San Emeterio, J., Pabit, S. A., & Pollack, L. (2022). Contrast variation SAXS: Sample preparation protocols, experimental procedures, and data analysis. Methods in Enzymology, 41–83. https://doi.org/10.1016/bs.mie.2022.08.007
Josue San …
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Determining the structural ensembles of disordered RNA and proteins using an integrated approach
15 Sep 2022 | BioXFEL Publications | Contributor(s): Tong Wang, Suzette Pabit, Anja Henning-Knechtel, Weiwei He, Serdal Kirmizaltin, Lois Pollack
http://dx.doi.org/10.1107/s205327332209831x journal-article Wang, T., Pabit, S., Henning-Knechtel, A., He, W., Kirmizaltin, S., & Pollack, L. (2022). Determining the structural ensembles of disordered RNA and proteins using an integrated approach. Acta Crystallographica Section A Foundations and …
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Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering
15 Sep 2022 | BioXFEL Publications | Contributor(s): Kara Zielinski, Andrea Katz, George Douglas Calvey, Suzette Pabit, Josue San Emeterio, Lois Pollack
http://dx.doi.org/10.1107/s2053273322099715 journal-article Zielinski, K., Katz, A., Calvey, G., Pabit, S., San Emeterio, J., & Pollack, L. (2022). Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering. …
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Evolving Experimental Techniques for Structure-Based Drug Design
27 Aug 2022 | BioXFEL Publications | Contributor(s): Cody Aplin, Shawn K. Milano, Kara Zielinski, Lois Pollack, Richard A. Cerione
http://dx.doi.org/10.1021/acs.jpcb.2c04344 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Aplin, C., Milano, S. K., Zielinski, K. A., Pollack, L., & Cerione, R. A. (2022). Evolving Experimental Techniques for Structure-Based Drug Design. The Journal of Physical Chemistry B. …
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GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A2A Adenosine Receptor
17 Aug 2022 | BioXFEL Publications | Contributor(s): Anna Shiriaeva, Daejin Park, Gyudong Kim, Yoonji Lee, Xiyan Hou, Dnyandev B. Jarhad, Gibae Kim, Jinha Yu, Young Eum Hyun, Woomi Kim, Zhan-Guo Gao, Kenneth A. Jacobson, Gye Won Han, Raymond C. Stevens, Lak Shin Jeong, Sun Choi, Vadim Cherezov
http://dx.doi.org/10.1021/acs.jmedchem.2c00462 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Shiriaeva, A., Park, D., Kim, G., Lee, Y., Hou, X., Jarhad, D. B., Kim, G., Yu, J., Hyun, Y. E., Kim, W., Gao, Z.-G., Jacobson, K. A., Han, G. W., Stevens, R. C., Jeong, L. S., Choi, S., …
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Dynamics retrieval from stochastically weighted incomplete data by low-pass spectral analysis
16 Aug 2022 | BioXFEL Publications | Contributor(s): Cecilia M. Casadei, Ahmad Hosseinizadeh, Gebhard F.X. Schertler, Abbas Ourmazd, Robin Santra
http://dx.doi.org/10.1063/4.0000156 Time-resolved serial femtosecond crystallography (TR-SFX) provides access to protein dynamics on sub-picosecond timescales, and with atomic resolution. Due to the nature of the experiment, these datasets are often highly incomplete and the measured diffracted …
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Structural basis for receptor selectivity and inverse agonism in S1P5 receptors
12 Aug 2022 | BioXFEL Publications | Contributor(s): Elizaveta Lyapina, Egor Marin, Anastasiia Gusach, Philipp Orekhov, Andrey Gerasimov, Aleksandra Luginina, Daniil Vakhrameev, Margarita Ergasheva, Margarita Kovaleva, Georgii Khusainov, Polina Khorn, Mikhail Shevtsov, Kirill Kovalev, Sergey Bukhdruker, Ivan Okhrimenko, Petr Popov, Hao Hu, Uwe Weierstall, Wei Liu, Yunje Cho, Ivan Gushchin, Andrey Rogachev, Gleb Bourenkov, Sehan Park, Gisu Park, Hyo Jung Hyun, Jaehyun Park, Valentin Gordeliy, Valentin Borshchevskiy, Alexey Mishin, Vadim Cherezov
http://dx.doi.org/10.1038/s41467-022-32447-1 AbstractThe bioactive lysophospholipid sphingosine-1-phosphate (S1P) acts via five different subtypes of S1P receptors (S1PRs) - S1P1-5. S1P5 is predominantly expressed in nervous and immune systems, regulating the egress of natural killer cells from …
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Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers
11 Aug 2022 | BioXFEL Publications | Contributor(s): Susannah Holmes, Henry J. Kirkwood, Richard Bean, Klaus Giewekemeyer, Andrew V. Martin, Marjan Hadian-Jazi, Max Oliver Wiedorn, Dominik Oberthür, Hugh Marman, Luigi Adriano, Nasser Al-Qudami, Saša Bajt, Imrich Barák, Sadia Bari, Johan Bielecki, Sandor Brockhauser, Mathew A. Coleman, Francisco Cruz-Mazo, Cyril Danilevski, Katerina Dörner, Alfonso M. Gañán-Calvo, Rita Graceffa, Hans Fanghor, Michael Heymann, Matthias Frank, Alexander Kaukher, Yoonhee Kim, Bostjan Kobe, Juraj Knoška, Torsten Laurus, Romain Letrun, Luis Maia, Marc Messerschmidt, Markus Metz, Thomas Michelat, Grant Mills, Serguei Molodtsov, Diana Monteiro, Andrew J. Morgan, Astrid Münnich, Gisel E. Peña Murillo, Gianpietro Previtali, Adam Round, Tokushi Sato, Robin Schubert, Joachim Schulz, Megan Shelby, Carolin Seuring, Jonas A. Sellberg, Marcin Sikorski, Alessandro Silenzi, Stephan Stern, Jola Sztuk-Dambietz, Janusz Szuba, Martin Trebbin, Patrick Vagovic, Thomas Ve, Britta Weinhausen, Krzysztof Wrona, Paul Lourdu Xavier, Chen Xu, Oleksandr Yefanov, Keith A. Nugent, Henry Chapman, Adrian P. Mancuso, Anton Barty, Brian Abbey, Connie Darmanin
http://dx.doi.org/10.1038/s41467-022-32434-6 AbstractThe European X-ray Free Electron Laser (XFEL) and Linac Coherent Light Source (LCLS) II are extremely intense sources of X-rays capable of generating Serial Femtosecond Crystallography (SFX) data at megahertz (MHz) repetition rates. Previous work …
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Structural and biophysical properties of FopA, a major outer membrane protein of Francisella tularensis
01 Aug 2022 | BioXFEL Publications | Contributor(s): Nirupa Nagaratnam, Jose M. Martin-Garcia, Jay-How Yang, Matthew R. Goode, Gihan Kaushylal Ketawala, Felicia M. Craciunescu, James D Zook, Manashi Sonowal, Dewight Williams, Thomas D. Grant, Raimund Fromme, Debra T. Hansen, Petra Fromme
http://dx.doi.org/10.1371/journal.pone.0267370 Francisella tularensis is an extremely infectious pathogen and a category A bioterrorism agent. It causes the highly contagious zoonosis, Tularemia. Currently, FDA approved vaccines against tularemia are unavailable. F. tularensis outer membrane …
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Structure Determination from Multiple-Scattering Electron Crystallography
22 Jul 2022 | BioXFEL Publications | Contributor(s): Jeffrey Donatelli, John Spence
http://dx.doi.org/10.1017/s1431927622010418 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Donatelli, J., & Spence, J. (2022). Structure Determination from Multiple-Scattering Electron Crystallography. Microscopy and Microanalysis, 28(S1), 2766–2767. …
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Pump–probe capabilities at the SPB/SFX instrument of the European XFEL
21 Jul 2022 | BioXFEL Publications | Contributor(s): Jayanath C. P. Koliyadu, Romain Letrun, Henry J. Kirkwood, Jia Liu, Man Jiang, Moritz Emons, Richard Bean, Valerio Bellucci, Johan Bielecki, Sarlota Birnsteinova, Raphael De Wijn, Thomas Dietze, Juncheng E, Jan Grünert, Daniel Kane, Chan Kim, Yoonhee Kim, Max Lederer, Bradley Manning, Grant Mills, Luis L. Morillo, Nadja Reimers, Dimitrios Rompotis, Adam Round, Marcin Sikorski, Cedric M. S. Takem, Patrik Vagovič, Sandhya Venkatesan, Jinxiong Wang, Ulrike Wegner, Adrian P. Mancuso, Tokushi Sato
http://dx.doi.org/10.1107/s1600577522006701 Pump–probe experiments at X-ray free-electron laser (XFEL) facilities are a powerful tool for studying dynamics at ultrafast and longer timescales. Observing the dynamics in diverse scientific cases requires optical laser systems with a wide range of …
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Insights into the structural stability of major groove RNA triplexes by WAXS-guided MD simulations
11 Jul 2022 | BioXFEL Publications | Contributor(s): Yen-Lin Chen, Weiwei He, Serdal Kirmizialtin, Lois Pollack
http://dx.doi.org/10.1016/j.xcrp.2022.100971 journal-article Chen, Y.-L., He, W., Kirmizialtin, S., & Pollack, L. (2022). Insights into the structural stability of major groove RNA triplexes by WAXS-guided MD simulations. Cell Reports Physical Science, 3(7), 100971. …
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A Brief Atlas of Insulin
13 Jun 2022 | BioXFEL Publications | Contributor(s): Hasan Demirci, Esra Ayan
http://dx.doi.org/10.2174/1573399819666220610150342
Abstract:
Insulin is an essential factor for mammalian organisms: a regulator of glucose metabolism
and other key signaling pathways. Insulin is also a multifunctional hormone whose absence
can cause many diseases. Recombinant insulin is widely …
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The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature
27 May 2022 | BioXFEL Publications | Contributor(s): Galen J. Correy, Daniel W. Kneller, Gwyndalyn Phillips, Swati Pant, Silvia Russi, Aina E. Cohen, George Meigs, James Holton, Stefan Gahbauer, Michael Thompson, Alan Ashworth, Leighton Coates, Andrey Kovalevsky, Flora Meilleur, James Fraser
http://dx.doi.org/10.1126/sciadv.abo5083 The nonstructural protein 3 (NSP3) macrodomain of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) (Mac1) removes adenosine diphosphate (ADP) ribosylation posttranslational modifications, playing a key role in the immune evasion capabilities of …
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The Gamification of XFEL Education Using XFEL Crystal Blaster
06 May 2022 | BioXFEL Publications | Contributor(s): Fiacre Kabayiza, Sarah Woodruff, William J. Bauer
http://dx.doi.org/10.3390/cryst12050671 Novel groundbreaking techniques, such as serial femtosecond crystallography (SFX), which utilizes X-ray free-electron lasers (XFELs), have led to impressive advances in the field of structural biology. However, educating the next generation of scientists on …
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Embedding classical dynamics in a quantum computer
03 May 2022 | BioXFEL Publications | Contributor(s): Dimitrios Giannakis, Abbas Ourmazd, Philipp Pfeffer, Jörg Schumacher, Joanna Slawinska
http://dx.doi.org/10.1103/physreva.105.052404 journal-article Giannakis, D., Ourmazd, A., Pfeffer, P., Schumacher, J., & Slawinska, J. (2022). Embedding classical dynamics in a quantum computer. Physical Review A, 105(5). https://doi.org/10.1103/physreva.105.052404
Dimitrios Giannakis and Abbas …
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From Alignment Laser to 3D Structures: Determining Structures of GPCRs in a Compact X‐ray Light Source
03 May 2022 | BioXFEL Publications | Contributor(s): Gabriela Diaz‐Figueroa, Marc Messerschimdt, Jong Woo‐Kim, Tien Olson
http://dx.doi.org/10.1096/fasebj.2022.36.s1.r3457 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Diaz‐Figueroa, G., Messerschimdt, M., Woo‐Kim, J., & Olson, T. (2022). From Alignment Laser to 3D Structures: Determining Structures of GPCRs in a Compact X‐ray Light Source. The …
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Correlated motions in enzymes
03 May 2022 | BioXFEL Publications | Contributor(s): Nozomi Ando, Steve P. Meisburger, David Case
http://dx.doi.org/10.1096/fasebj.2022.36.s1.0i154 Correlated motions in proteins arising from the collective movements of residues have long been proposed to be fundamentally important to key properties of proteins, from catalysis and allostery to evolvability. Recent breakthroughs in structural …
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Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases
25 Apr 2022 | BioXFEL Publications | Contributor(s): Hasan Demirci, Yashas Rao, Gabriele M. Stoffel, Bastian Vögeli, Kristina Schell, Aharon Gomez, Alexander Batyuk, Cornelius Gati, Raymond G. Sierra, Mark S. Hunter, E. Han Dao, Halil I. Ciftci, Brandon Hayes, Fredric Poitevin, Po-Nan Li, Manat Kaur, Kensuke Tono, David Adrian Saez, Samuel Deutsch, Yasuo Yoshikuni, Helmut Grubmüller, Tobias J. Erb, Esteban Vöhringer-Martinez, Soichi Wakatsuki
http://dx.doi.org/10.1021/acscentsci.2c00057 journal-article DeMirci, H., Rao, Y., Stoffel, G. M., Vögeli, B., Schell, K., Gomez, A., Batyuk, A., Gati, C., Sierra, R. G., Hunter, M. S., Dao, E. H., Ciftci, H. I., Hayes, B., Poitevin, F., Li, P.-N., Kaur, M., Tono, K., Saez, D. A., Deutsch, S., …
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Transient state measurements on proteins by time-resolved crystallography
22 Apr 2022 | BioXFEL Publications | Contributor(s): Tek Narsingh Malla, Marius Schmidt
http://dx.doi.org/10.1016/j.sbi.2022.102376 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Malla, T. N., & Schmidt, M. (2022). Transient state measurements on proteins by time-resolved crystallography. Current Opinion in Structural Biology, 74, 102376. …
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Optical Funnel to Guide and Focus Virus Particles for X-Ray Diffractive Imaging
22 Apr 2022 | BioXFEL Publications | Contributor(s): Salah Awel, Sebastian Lavin-Varela, Nils Roth, Daniel A. Horke, Andrei V. Rode, Richard Kirian, Jochen Küpper, Henry Chapman
http://dx.doi.org/10.1103/physrevapplied.17.044044 journal-article NSF-STC Biology with X-ray Lasers (NSF-1231306) Awel, S., Lavin-Varela, S., Roth, N., Horke, D. A., Rode, A. V., Kirian, R. A., Küpper, J., & Chapman, H. N. (2022). Optical Funnel to Guide and Focus Virus Particles for X-Ray …
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MIMAS: microfluidic platform in tandem with MALDI mass spectrometry for protein quantification from small cell ensembles
06 Apr 2022 | BioXFEL Publications | Contributor(s): Jorvani Cruz Villarreal, Rory Kruithoff, Ana Egatz-Gomez, Paul D. Coleman, Robert Ros, Todd R. Sandrin, Alexandra Ros
http://dx.doi.org/10.1007/s00216-022-04038-y journal-article Cruz Villarreal, J., Kruithoff, R., Egatz-Gomez, A., Coleman, P. D., Ros, R., Sandrin, T. R., & Ros, A. (2022). MIMAS: microfluidic platform in tandem with MALDI mass spectrometry for protein quantification from small cell ensembles. …
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Serial macromolecular crystallography at ALBA Synchrotron Light Source
04 Apr 2022 | BioXFEL Publications | Contributor(s): Jose M. Martin-Garcia, Sabine Botha, Hao Hu, Rebecca Jeanne Jernigan, Albert Castellví, Stella Lisova, Fernando Gil, Barbara Calisto, Isidro Crespo, Shatabdi Roy-Chowdhury, Alice Grieco, Gihan Kaushylal Ketawala, Uwe Weierstall, John Spence, Petra Fromme, Nadia Zatsepin, Dirk Roeland Boer, Xavi Carpena
http://dx.doi.org/10.1107/s1600577522002508 The increase in successful adaptations of serial crystallography at synchrotron radiation sources continues. To date, the number of serial synchrotron crystallography (SSX) experiments has grown exponentially, with over 40 experiments reported so far. In …
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A Metropolis Monte Carlo algorithm for merging single-particle diffraction intensities
04 Apr 2022 | BioXFEL Publications | Contributor(s): B. R. Mobley, K. E. Schmidt, J. P. J. Chen, R. A. Kirian
http://dx.doi.org/10.1107/s2053273322001395 Single-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as particle orientations. The expand–maximize–compress (EMC) …
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Observations of phase changes in monoolein during high viscous injection
21 Mar 2022 | BioXFEL Publications | Contributor(s): Daniel J. Wells, Peter Berntsen, Eugeniu Balaur, Cameron M. Kewish, Patrick Adams, Andrew Aquila, Jack Binns, Sébastien Boutet, Hayden Broomhall, Carl Caleman, Andrew Christofferson, Charlotte E. Conn, Caroline Dahlqvist, Leonie Flueckiger, Francisco Gian Roque, Tamar L. Greaves, Majid Hejazian, Mark S. Hunter, Marjan Hadian Jazi, H. Olof Jönsson, Sachini Kadaoluwa Pathirannahalage, Richard Kirian, Alex Kozlov, Ruslan P. Kurta, Hugh Marman, Derek Mendez, Andrew Morgan, Keith Nugent, Dominik Oberthuer, Harry Quiney, Juliane Reinhardt, Saumitra Saha, Jonas A. Sellberg, Raymond Sierra, Max Oliver Wiedorn, Brian Abbey, Andrew V. Martin, Connie Darmanin
http://dx.doi.org/10.1107/s1600577522001862 Serial crystallography of membrane proteins often employs high-viscosity injectors (HVIs) to deliver micrometre-sized crystals to the X-ray beam. Typically, the carrier medium is a lipidic cubic phase (LCP) media, which can also be used to nucleate and …
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Ligand binding remodels protein side-chain conformational heterogeneity
21 Mar 2022 | BioXFEL Publications | Contributor(s): Stephanie A Wankowicz, Saulo H De Oliveira, Daniel W Hogan, Henry Van Den Bedem, James Fraser
http://dx.doi.org/10.7554/elife.74114 While protein conformational heterogeneity plays an important role in many aspects of biological function, including ligand binding, its impact has been difficult to quantify. Macromolecular X-ray diffraction is commonly interpreted with a static structure, but …
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Amyloid‐β analysis from brain cells using microfluidics and mass spectrometry
15 Mar 2022 | BioXFEL Publications | Contributor(s): Jorvani Cruz Villarreal, Ana Egatz‐Gomez, Jiawei Liu, Robert Ros, George T. Noutsios, Todd R. Sandrin, Paul D. Coleman, Alexandra Ros
http://dx.doi.org/10.1002/alz.054274 journal-article Villarreal, J. C., Egatz‐Gomez, A., Liu, J., Ros, R., Noutsios, G. T., Sandrin, T. R., Coleman, P. D., & Ros, A. (2021). Amyloid‐β analysis from brain cells using microfluidics and mass spectrometry. Alzheimer’s & Dementia, 17(S3). …
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Energy landscape of the SARS-CoV-2 reveals extensive conformational heterogeneity
08 Mar 2022 | BioXFEL Publications | Contributor(s): Ghoncheh Mashayekhi, John Vant, Abhigna Polavarapu, Abbas Ourmazd, Abhishek Singharoy
http://dx.doi.org/10.1016/j.crstbi.2022.02.001 journal-article Mashayekhi, G., Vant, J., Polavarapu, A., Ourmazd, A., & Singharoy, A. (2022). Energy landscape of the SARS-CoV-2 reveals extensive conformational heterogeneity. Current Research in Structural Biology, 4, 68–77. …
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Accurate positioning of functional residues with robotics-inspired computational protein design
07 Mar 2022 | BioXFEL Publications | Contributor(s): Cody Krivacic, Kale Kundert, Xingjie Pan, Roland A. Pache, Lin Liu, Shane O Conchúir, Jeliazko R. Jeliazkov, Jeffrey J. Gray, Michael Thompson, James Fraser, Tanja Kortemme
http://dx.doi.org/10.1073/pnas.2115480119 Significance
Computational protein design promises to advance applications in medicine and biotechnology by creating proteins with many new and useful functions. However, new functions require the design of specific and often irregular atom-level …
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Comprehensive Research on Past and Future Therapeutic Strategies Devoted to Treatment of Amyotrophic Lateral Sclerosis
22 Feb 2022 | BioXFEL Publications | Contributor(s): Belgin Sever, Halilibrahim Ciftci, Hasan Demirci, Hilal Sever, Firdevs Ocak, Burak Yulug, Hiroshi Tateishi, Takahisa Tateishi, Masami Otsuka, Mikako Fujita, Ayşe Nazlı Başak
http://dx.doi.org/10.3390/ijms23052400 Amyotrophic lateral sclerosis (ALS) is a rapidly debilitating fatal neurodegenerative disorder, causing muscle atrophy and weakness, which leads to paralysis and eventual death. ALS has a multifaceted nature affected by many pathological mechanisms, including …
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Structural basis for context-specific inhibition of translation by oxazolidinone antibiotics
14 Feb 2022 | BioXFEL Publications | Contributor(s): Kaitlyn Tsai, Vanja Stojković, D. John Lee, Iris Diane Young, Teresa Szal, Dorota Klepacki, Nora Vázquez-Laslop, Alexander S. Mankin, James Fraser, Danica Galonić Fujimori
http://dx.doi.org/10.1038/s41594-022-00723-9 journal-article Tsai, K., Stojković, V., Lee, D. J., Young, I. D., Szal, T., Klepacki, D., Vázquez-Laslop, N., Mankin, A. S., Fraser, J. S., & Fujimori, D. G. (2022). Structural basis for context-specific inhibition of translation by oxazolidinone …
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Curiosity: a tool for exploring density features in crystallographic and cryoEM maps
11 Feb 2022 | BioXFEL Publications | Contributor(s): Iris Diane Young, James Fraser
http://dx.doi.org/10.1016/j.bpj.2021.11.2781 journal-article Young, I. D., & Fraser, J. S. (2022). Curiosity: a tool for exploring density features in crystallographic and cryoEM maps. Biophysical Journal, 121(3), 528a. https://doi.org/10.1016/j.bpj.2021.11.2781
Iris D. Young and James S. Fraser
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Deconvoluting receptor trafficking, regulation, and function using massively parallel assays
11 Feb 2022 | BioXFEL Publications | Contributor(s): David Nedrud, Yungui He, Daniel Schmidt, James Fraser, Willow Coyote-Maestas
http://dx.doi.org/10.1016/j.bpj.2021.11.2700 journal-article Nedrud, D., He, Y., Schmidt, D., Fraser, J., & Coyote-Maestas, W. (2022). Deconvoluting receptor trafficking, regulation, and function using massively parallel assays. Biophysical Journal, 121(3), 2a. …
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Integration of software tools for integrative modeling of biomolecular systems
11 Feb 2022 | BioXFEL Publications | Contributor(s): Matthew Hancock, Thomas-Otavio Peulen, Benjamin Webb, James Fraser, Paul D. Adams, Andrej Sali
http://dx.doi.org/10.1016/j.bpj.2021.11.2555 journal-article Hancock, M., Peulen, T.-O., Webb, B., Fraser, J. S., Adams, P. D., & Sali, A. (2022). Integration of software tools for integrative modeling of biomolecular systems. Biophysical Journal, 121(3), 31a. …
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Dismantling antibiotic resistance one variant at a time: in vitro and computational analysis of VatD
11 Feb 2022 | BioXFEL Publications | Contributor(s): Alexis M. Kelley, Christian B. Macdonald, James Fraser
http://dx.doi.org/10.1016/j.bpj.2021.11.2487 journal-article Kelley, A. M., Macdonald, C. B., & Fraser, J. (2022). Dismantling antibiotic resistance one variant at a time: in vitro and computational analysis of VatD. Biophysical Journal, 121(3), 48a. https://doi.org/10.1016/j.bpj.2021.11.2487
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Time-resolved functional expansion of visual rhodopsin detected by x-ray scattering
11 Feb 2022 | BioXFEL Publications | Contributor(s): C. Swathi K. Menon, Konstantinos Karpos, Thomas D. Grant, Andrey V. Struts, Steven D.E. Fried, Roberto C. Alvarez, Suchithranga M.D.C. Perera, Irina V. Kosheleva, Alan Grossfield, Petra Fromme, Richard Kirian, Michael F. Brown
http://dx.doi.org/10.1016/j.bpj.2021.11.1313 journal-article Menon, C. S. K., Karpos, K., Grant, T. D., Struts, A. V., Fried, S. D. E., Alvarez, R. C., Perera, S. M. D. C., Kosheleva, I. V., Grossfield, A., Fromme, P., Kirian, R. A., & Brown, M. F. (2022). Time-resolved functional expansion of …
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Connecting glutamine synthetase biophysics to the cellular environment
11 Feb 2022 | BioXFEL Publications | Contributor(s): Eric R. Greene, Erin Thompson, D. John Lee, Angelika Arada, Daphne Chen, James Fraser
http://dx.doi.org/10.1016/j.bpj.2021.11.1035 journal-article Greene, E. R., Thompson, E., Lee, D. J., Arada, A., Chen, D., & Fraser, J. (2022). Connecting glutamine synthetase biophysics to the cellular environment. Biophysical Journal, 121(3), 348a. https://doi.org/10.1016/j.bpj.2021.11.1035
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Using deep mutational scanning to identify the determinants of antibiotic resistance
11 Feb 2022 | BioXFEL Publications | Contributor(s): Christian B. Macdonald, Alexis Kelley, Jenna Pellegrino, Willow Coyote-Maestas, James Fraser
http://dx.doi.org/10.1016/j.bpj.2021.11.665 journal-article Macdonald, C. B., Kelley, A., Pellegrino, J., Coyote-Maestas, W., & Fraser, J. (2022). Using deep mutational scanning to identify the determinants of antibiotic resistance. Biophysical Journal, 121(3), 422a. …