The elucidation of enzymatic reaction mechanisms by computer simulation: Human immunodeficiency virus protease catalysis
- 1 May 1998
- journal article
- research article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 432 (1) , 9-14
- https://doi.org/10.1016/s0166-1280(97)00358-8
Abstract
No abstract availableKeywords
This publication has 7 references indexed in Scilit:
- A Combined Quantum/Classical Molecular Dynamics Study of the Catalytic Mechanism of HIV ProteaseJournal of Molecular Biology, 1996
- A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethaneThe Journal of Chemical Physics, 1995
- Combined molecular mechanical and quantum mechanical potential study of a nucleophilic addition reaction in solutionJournal of Computational Chemistry, 1994
- The crystal structures at 2.2-A resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientationsJournal of Biological Chemistry, 1992
- MOPAC: A semiempirical molecular orbital programJournal of Computer-Aided Molecular Design, 1990
- Optimization of parameters for semiempirical methods II. ApplicationsJournal of Computational Chemistry, 1989
- Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella samplingJournal of Computational Physics, 1977