Can I read Molecular Dynamics Study on Liquid 1-Octanol on EtoBox?

Molecular Dynamics Study on Liquid 1-Octanol by César Augusto Fernandes de Oliveira; Cristiano Ruch Werneck Guimarães; Ricardo Bicca de Alencastro is a Physics and Astronomy article available to read on EtoBox.

What is Molecular Dynamics Study on Liquid 1-Octanol about?

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.

Who reads Molecular Dynamics Study on Liquid 1-Octanol?

Author

César Augusto Fernandes de Oliveira; Cristiano Ruch Werneck Guimarães; Ricardo Bicca de Alencastro

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2000

Language

EN

Field

Physics and Astronomy (Physical Sciences)