Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease.

Chan, H T Henry; Oliveira, A Sofia F; Schofield, Christopher J; Mulholland, Adrian J; Duarte, Fernanda

Chan, H T Henry; Oliveira, A Sofia F; Schofield, Christopher J; Mulholland, Adrian J; Duarte, Fernanda.

Afiliación

Chan HTH; Chemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK.
Oliveira ASF; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.
Schofield CJ; School of Biochemistry, University of Bristol, Bristol BS8 1TD, UK.
Mulholland AJ; Chemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK.
Duarte F; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.

JACS Au ; 3(6): 1767-1774, 2023 Jun 26.

Article en En | MEDLINE | ID: mdl-37384148

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Risk_factors_studies Idioma: En Revista: JACS Au Año: 2023 Tipo del documento: Article País de afiliación: Reino Unido Pais de publicación: Estados Unidos

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