Characterizing the protonation states of the catalytic residues in apo and substrate-bound human T-cell leukemia virus type 1 protease-Reference-Cited by-同舟云学术

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Characterizing the protonation states of the catalytic residues in apo and substrate-bound human T-cell leukemia virus type 1 protease

Published:2015-06 Issue: Volume:56 Page:61-70
ISSN:1476-9271
Container-title:Computational Biology and Chemistry
language:en
Short-container-title:Computational Biology and Chemistry

Author:

Ma Shuhua,Vogt Kimberly A.,Petrillo Natalie,Ruhoff Alyce J.

Funder

Towson University Start Up Funds

Ronald and Linda Raspet Summer Research Fellowship

University of Wisconsin – Stevens Point Start Up funds

UPDC – New Faculty grant and UEI

Publisher

Elsevier BV

Subject

Computational Mathematics,Organic Chemistry,Biochemistry,Structural Biology

Reference48 articles.

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3. HIV-1 protease: mechanism and drug discovery;Brik;Org. Biomol. Chem.,2003

4. CHARMM: the biomolecular simulation program;Brooks;J. Comput. Chem.,2009

5. AM1 and PM3 study of a low molecular weight structural mimic of hydrogen exchange within the catalytic center of aspartic proteases;Ciarkowski;Eur. Biophys. J.,1993

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1. Catalytic Mechanism of Human T-Cell Leukemia Virus Type 1 Protease Investigated by Combined QM/MM Molecular Dynamics Simulations;Journal of Chemical Information and Modeling;2023-06-08

2. Elucidating the Protonation State of the γ-Secretase Catalytic Dyad;ACS Chemical Neuroscience;2022-12-23

3. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-based Drug Design and Discovery;Mini-Reviews in Medicinal Chemistry;2021-10-07

4. Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies;International Journal of Molecular Sciences;2021-03-22

5. User-Friendly Quantum Mechanics: Applications for Drug Discovery;Methods in Molecular Biology;2020

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