Hybrid QM/MM Free-Energy Evaluation of Drug-Resistant Mutational Effect on the Binding of an Inhibitor Indinavir to HIV-1 Protease
Author:
Affiliation:
1. Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
2. Institute for Quantum Life Science, National Institutes for Quantum Science and Technology, Kizugawa, Kyoto 619-0215, Japan
Funder
Ministry of Education, Culture, Sports, Science and Technology
MEXT Quantum Leap Flagship Program
MEXT Post-K / Fugaku supercomputer projects
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01193
Reference100 articles.
1. Molecular Basis for Drug Resistance in HIV-1 Protease
2. Fifteen years of HIV Protease Inhibitors: raising the barrier to resistance
3. Kinetic studies of human immunodeficiency virus type 1 protease and its active-site hydrogen bond mutant A28S.
4. How does a symmetric dimer recognize an asymmetric substrate? a substrate complex of HIV-1 protease
5. Structure of HIV-1 protease with KNI-272, a tight-binding transition-state analog containing allophenylnorstatine
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