Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (25), 10580-10594
- https://doi.org/10.1021/jp9536514
Abstract
No abstract availableKeywords
This publication has 107 references indexed in Scilit:
- Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approachesJournal of Computational Chemistry, 1996
- Dynamic Force Field Models: Molecular Dynamics Simulations of Human Carbonic Anhydrase II Using a Quantum Mechanical/Molecular Mechanical Coupled PotentialThe Journal of Physical Chemistry, 1995
- 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
- An examination of a density functional/molecular mechanical coupled potentialJournal of Computational Chemistry, 1995
- Comparison of NDDO and quasi‐ab initio approaches to compute semiempirical molecular electrostatic potentialsJournal of Computational Chemistry, 1994
- Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in waterThe Journal of Physical Chemistry, 1992
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Hydrolysis of Substituted Ethylene Oxides in H2O18 Solutions1Journal of the American Chemical Society, 1956
- Kinetics and Mechanism of the Acid-catalyzed Hydrolysis of Substituted Ethylene Oxides1Journal of the American Chemical Society, 1956
- The Relative Acidity of Water, Methanol and Other Weak Acids in Isopropyl Alcohol Solution1Journal of the American Chemical Society, 1952