Protonation state and free energy calculation of HIV-1 protease–inhibitor complex based on electrostatic polarisation effect-Reference-Cited by-同舟云学术

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Protonation state and free energy calculation of HIV-1 protease–inhibitor complex based on electrostatic polarisation effect

Published:2013-11-13 Issue:12 Volume:112 Page:1659-1669
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Yang Maoyou¹,Jiang Xiaonan²,Jiang Ning³

Affiliation:

1. School of Science, Qilu University of Technology, Jinan 250353, China

2. Department of Fundamental Education, Shandong College of Arts, Jinan 250014, China

3. Department of Hypertension, Jinan Hospital of Traditional Chinese Medicine, Jinan 250012, China

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2013.857050

Reference43 articles.

1. Human immunodeficiency virus has an aspartic-type protease that can be inhibited by pepstatin A.

2. X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.

3. Design, Activity, and 2.8 Å Crystal Structure of a C 2 Symmetric Inhibitor Complexed to HIV-1 Protease

4. HIV protease: a novel chemotherapeutic target for AIDS

5. Non-Peptidic HIV Protease Inhibitors

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1. Effects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATV;Molecular Simulation;2022-03-28

2. Hybrid QM/MM Free-Energy Evaluation of Drug-Resistant Mutational Effect on the Binding of an Inhibitor Indinavir to HIV-1 Protease;Journal of Chemical Information and Modeling;2022-02-25

3. Insights into effect of the Asp25/Asp25ʹ protonation states on binding of inhibitors Amprenavir and MKP97 to HIV-1 protease using molecular dynamics simulations and MM-GBSA calculations;SAR and QSAR in Environmental Research;2021-06-23

4. Toward the Characterization of DAPT Interactions with γ‐Secretase;ChemMedChem;2019-04-12

5. Exploring the drug resistance mechanism of active site, non-active site mutations and their cooperative effects in CRF01_AE HIV-1 protease: molecular dynamics simulations and free energy calculations;Journal of Biomolecular Structure and Dynamics;2019-01-10

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