Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations
- 1 January 1996
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 60 (6), 1189-1200
- https://doi.org/10.1002/(sici)1097-461x(1996)60:6<1189::aid-qua7>3.0.co;2-w
Abstract
No abstract availableKeywords
This publication has 39 references indexed in Scilit:
- Microscopic models for quantum mechanical calculations of chemical processes in solutions: LD/AMPAC and SCAAS/AMPAC calculations of solvation energiesJournal of Computational Chemistry, 1992
- Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentialsThe Journal of Physical Chemistry, 1992
- A quantum mechanical/molecular mechanical model of inhibition of the enzyme phospholipase A2Journal of the Chemical Society, Perkin Transactions 2, 1991
- A combined quantum mechanical/molecular mechanical model of the potential energy surface of ester hydrolysis by the enzyme phospholipase A2Journal of the Chemical Society, Perkin Transactions 2, 1991
- Combined quantum mechanical–molecular mechanical study of catalysis by the enzyme phospholipase A2: an investigation of the potential energy surface for amide hydrolysisJournal of the Chemical Society, Perkin Transactions 2, 1991
- A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulationsJournal of Computational Chemistry, 1990
- Simulation of free energy relationships and dynamics of SN2 reactions in aqueous solutionJournal of the American Chemical Society, 1988
- Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potentialJournal of the American Chemical Society, 1987
- A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethersJournal of Computational Chemistry, 1986
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976