Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies
Author:
Affiliation:
1. Catalysis and Peptide Research Unit
2. School of Health Sciences
3. University of KwaZulu-Natal
4. Durban 4041
5. South Africa
6. AnSynth PTY LTD
7. Durban 4001
Abstract
Graphical representation of the concerted acyclic transition model of an HIV-1 natural substrate using the two-layered ONIOM (B3LYP/6-31++G(d,p):AMBER) method.
Funder
Inyuvesi Yakwazulu-Natali
South African Medical Research Council
National Research Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05639D
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