Molecular dynamics study on liquid 1-octanol

The partition coefficient is a thermodynamic property, widely used for pred icting the pharmacokinetic behavior of drugs in the biophase. We are curren tly interested in obtaining octanol/water relative partition coefficients, through the use of free-energy perturbation methodology within the Discover program (version 2.9.7) of MSI. In this program, however, free-energy pert urbation calculations can only be performed using the all-atom CVFF force f ield. In this work, we have, therefore, derived new parameters fur the all- atom CVFF force field that reproduce relevant physicochemical properties of liquid l-octanol. Moreover, we have described here a methodology designed to derive partial charges and give an improved description of the electrost atics of l-octanol. (C) 2000 John Wiley & Sons, Inc.