Open AccessWhen the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy
Author(s) -
Emma Goulard Coderc de Lacam,
Marharyta Blazhynska,
Haochuan Chen,
James C. Gumbart,
Christophe Chipot
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.2c00604
Subject(s) - affinities , computational biology , covid-19 , binding affinities , molecular dynamics , binding energy , chemistry , receptor , biology , stereochemistry , physics , computational chemistry , biochemistry , medicine , disease , pathology , infectious disease (medical specialty) , nuclear physics
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