Free Energy Perturbation Study of Octanol/Water Partition Coefficients: Comparison with Continuum GB/SA Calculations
- 13 January 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 103 (4) , 714-726
- https://doi.org/10.1021/jp984215v
Abstract
No abstract availableKeywords
This publication has 101 references indexed in Scilit:
- Solvation Free Energies of Small Amides and Amines from Molecular Dynamics/Free Energy Perturbation Simulations Using Pairwise Additive and Many-Body Polarizable PotentialsThe Journal of Physical Chemistry, 1995
- Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvationJournal of the American Chemical Society, 1993
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- A computer-assisted method for estimation of the partition coefficient. Monte Carlo simulations of the chloroform/water log P for methylamine, methanol, and acetonitrileJournal of the American Chemical Society, 1991
- Simulation of a sodium dodecylsulfate micelle in aqueous solutionInternational Journal of Quantum Chemistry, 1990
- Shape fluctuations in ionic micellesThe Journal of Physical Chemistry, 1989
- Molecular dynamics simulations of a sodium octanoate micelle in aqueous solutionThe Journal of Chemical Physics, 1986
- Simple method of computing the partition coefficientJournal of Computational Chemistry, 1985
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983