Optimization of solute cavities and van der Waals parameters in ab initio MST‐SCRF calculations of neutral molecules
- 1 April 1994
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 15 (4), 446-454
- https://doi.org/10.1002/jcc.540150408
Abstract
No abstract availableKeywords
This publication has 75 references indexed in Scilit:
- Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial chargesJournal of Computational Chemistry, 1993
- Atomic solvation parameters applied to molecular dynamics of proteins in solutionProtein Science, 1992
- Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentialsThe Journal of Physical Chemistry, 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
- Common theoretical framework for quantum chemical solvent effect theoriesJournal of Mathematical Chemistry, 1992
- Brownian dynamics simulation of diffusion to irregular bodiesThe Journal of Physical Chemistry, 1987
- Solvation energy in protein folding and bindingNature, 1986
- Calculation of the electric potential in the active site cleft due to α-helix dipolesJournal of Molecular Biology, 1982
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976