Solvation Free Energy of Polar and Nonpolar Molecules in Water: An Extended Interaction Site Integral Equation Theory in Three Dimensions
- 5 January 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 104 (4) , 796-805
- https://doi.org/10.1021/jp992712l
Abstract
No abstract availableKeywords
This publication has 46 references indexed in Scilit:
- Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw. .pi.* Blue Shift of AcetoneJournal of the American Chemical Society, 1994
- Semianalytical treatment of solvation for molecular mechanics and dynamicsJournal of the American Chemical Society, 1990
- Flexibility of tripeptides in solution: free energy molecular mechanicsInternational Journal of Peptide and Protein Research, 1990
- A thermodynamic analysis of solvationThe Journal of Chemical Physics, 1988
- Integral equation model for aqueous solvation of polyatomic solutes: application to the determination of the free energy surface for the internal motion of biomoleculesThe Journal of Physical Chemistry, 1986
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Structural Rearrangements in Low-Temperature Heavy WaterPhysical Review Letters, 1981
- A zeroth order random network model of liquid waterThe Journal of Chemical Physics, 1979
- Electric Moments of Molecules in LiquidsJournal of the American Chemical Society, 1936