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Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography.
Sci Adv. 2024 Mar 29;10(13):eadk7201. doi: 10.1126/sciadv.adk7201. Epub 2024 Mar 27.
Sci Adv. 2024.
PMID: 38536910
Free PMC article.
Molecular-dynamics simulations of macromolecular diffraction, part I: Preparation of protein crystal simulations.
Wych DC, Wall ME.
Wych DC, et al.
Methods Enzymol. 2023;688:87-114. doi: 10.1016/bs.mie.2023.06.008. Epub 2023 Aug 17.
Methods Enzymol. 2023.
PMID: 37748833
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Molecular-dynamics simulations of macromolecular diffraction, part II: Analysis of protein crystal simulations.
Wych DC, Wall ME.
Wych DC, et al.
Methods Enzymol. 2023;688:115-143. doi: 10.1016/bs.mie.2023.06.012. Epub 2023 Aug 18.
Methods Enzymol. 2023.
PMID: 37748824
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Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography.
Smith N, Dasgupta M, Wych DC, Dolamore C, Sierra RG, Lisova S, Marchany-Rivera D, Cohen AE, Boutet S, Hunter MS, Kupitz C, Poitevin F, Moss FR 3rd, Brewster AS, Sauter NK, Young ID, Wolff AM, Tiwari VK, Kumar N, Berkowitz DB, Hadt RG, Thompson MC, Follmer AH, Wall ME, Wilson MA.
Smith N, et al. Among authors: wych dc.
bioRxiv [Preprint]. 2023 Aug 16:2023.08.15.553460. doi: 10.1101/2023.08.15.553460.
bioRxiv. 2023.
PMID: 37645800
Free PMC article.
Updated.
Preprint.
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Water Networks in Photosystem II Using Crystalline Molecular Dynamics Simulations and Room-Temperature XFEL Serial Crystallography.
Doyle MD, Bhowmick A, Wych DC, Lassalle L, Simon PS, Holton J, Sauter NK, Yachandra VK, Kern JF, Yano J, Wall ME.
Doyle MD, et al. Among authors: wych dc.
J Am Chem Soc. 2023 Jul 12;145(27):14621-14635. doi: 10.1021/jacs.3c01412. Epub 2023 Jun 27.
J Am Chem Soc. 2023.
PMID: 37369071
Free PMC article.
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Molecular-dynamics simulation methods for macromolecular crystallography.
Wych DC, Aoto PC, Vu L, Wolff AM, Mobley DL, Fraser JS, Taylor SS, Wall ME.
Wych DC, et al.
Acta Crystallogr D Struct Biol. 2023 Jan 1;79(Pt 1):50-65. doi: 10.1107/S2059798322011871. Epub 2023 Jan 1.
Acta Crystallogr D Struct Biol. 2023.
PMID: 36601807
Free PMC article.
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Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques.
Ge Y, Wych DC, Samways ML, Wall ME, Essex JW, Mobley DL.
Ge Y, et al. Among authors: wych dc.
J Chem Theory Comput. 2022 Mar 8;18(3):1359-1381. doi: 10.1021/acs.jctc.1c00590. Epub 2022 Feb 11.
J Chem Theory Comput. 2022.
PMID: 35148093
Free PMC article.
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Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein.
Wych DC, Fraser JS, Mobley DL, Wall ME.
Wych DC, et al.
Struct Dyn. 2019 Dec 18;6(6):064704. doi: 10.1063/1.5132692. eCollection 2019 Nov.
Struct Dyn. 2019.
PMID: 31867408
Free PMC article.
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