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Molecular dynamics study on liquid 1‐octanol
Author(s) -
de Oliveira César Augusto Fernandes,
Guimarães Cristiano Ruch Werneck,
de Alencastro Ricardo Bicca
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:4/5<999::aid-qua48>3.0.co;2-k
Subject(s) - partition coefficient , octanol , chemistry , molecular dynamics , partition (number theory) , atom (system on chip) , force field (fiction) , electrostatics , thermodynamic integration , free energy perturbation , computational chemistry , partition function (quantum field theory) , perturbation (astronomy) , thermodynamics , physics , chromatography , quantum mechanics , computer science , mathematics , combinatorics , embedded system
The partition coefficient is a thermodynamic property, widely used for predicting the pharmacokinetic behavior of drugs in the biophase. We are currently 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 perturbation calculations can only be performed using the all‐atom CVFF force field. In this work, we have, therefore, derived new parameters for the all‐atom CVFF force field that reproduce relevant physicochemical properties of liquid 1‐octanol. Moreover, we have described here a methodology designed to derive partial charges and give an improved description of the electrostatics of 1‐octanol. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 999–1006, 2000