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Biological and Medicinal Chemistry

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Physical Chemistry

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Anna Pavlova

3 results in Authors: Anna Pavlova

Biological and Medicinal Chemistry

Resolving the hydride transfer pathway in oxidative conversion of proline to pyrrole

Atanu Acharya, Dongqi Yi, Anna Pavlova, Vinayak Agarwal, James Gumbart

Version 1 posted 21 October 2021

207

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Biological and Medicinal Chemistry

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

Laura Zanetti-Polzi, Micholas Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone

Version 2 posted 12 January 2021

816

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Biological and Medicinal Chemistry

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Atanu Acharya, Rupesh Agarwal, Matthew Baker, Jerome Baudry, Debsindhu Bhowmik, Swen Boehm, Kendall Byler, Leighton Coates, Sam Yen-Chi Chen, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar Hernandez, Stephan Irle, Jeffery Larkin, Travis J Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Shawn Shen, Jeremy C. Smith, Micholas Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh V Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti-Polzi

Version 1 posted 29 July 2020

1,312

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