Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules
- 1 December 1993
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 14 (12) , 1498-1503
- https://doi.org/10.1002/jcc.540141212
Abstract
No abstract availableKeywords
This publication has 58 references indexed in Scilit:
- On the interpretation of biochemical data by molecular dynamics computer simulationEuropean Journal of Biochemistry, 1992
- Continuum models of environmental effects on molecular structure and mechanisms in chemistry and biologyJournal of Mathematical Chemistry, 1992
- Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistryJournal of Mathematical Chemistry, 1992
- Effect of electron correlation on the electrostatic potential distribution of moleculesJournal of the American Chemical Society, 1991
- Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculationsJournal of the American Chemical Society, 1991
- M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methodsTetrahedron Computer Methodology, 1989
- Monte Carlo simulations of liquid acetonitrile with a three-site modelMolecular Physics, 1988
- Ionization potentials and electron affinities in aqueous solutionJournal of the American Chemical Society, 1986
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- Electric Moments of Molecules in LiquidsJournal of the American Chemical Society, 1936