When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy-Reference-Cited by-同舟云学术

When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy

Published:2022-09-15 Issue:10 Volume:18 Page:5890-5900
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Coderc de Lacam Emma Goulard¹,Blazhynska Marharyta¹,Chen Haochuan¹^ORCID,Gumbart James C.²^ORCID,Chipot Christophe¹³⁴^ORCID

Affiliation:

1. Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche No 7019, Université de Lorraine, B.P. 70239, Vandœuvre-lès-Nancy Cedex 54506, France

2. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

3. Theoretical and Computational Biophysics Group, Beckman Institute, and Department of Physics, University of Illinois at Urbana-Champaign, Urbana Illinois 61802, United States

4. Department of Biochemistry and Molecular Biology, The University of Chicago, 929 E. 57th Street W225, Chicago, Illinois 60637, United States

Funder

Agence Nationale de la Recherche

National Science Foundation

XSEDE

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00604

Reference98 articles.