Portal de Periódicos da CAPES

Molecular dynamics study on liquid 1-octanol

2000; Wiley; Volume: 80; Issue: 4-5 Linguagem: Catalão

10.1002/1097-461x(2000)80

1097-461X

Carlos Augusto Fernandes de Oliveira, Cristiano Ruch Werneck Guimar�es, Ricardo Bicca de Alencastro,

Chemical and Physical Properties in Aqueous Solutions

International Journal of Quantum ChemistryVolume 80, Issue 4-5 p. 999-1006 Molecular dynamics study on liquid 1-octanol César Augusto Fernandes de Oliveira, César Augusto Fernandes de Oliveira Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this authorCristiano Ruch Werneck Guimarães, Cristiano Ruch Werneck Guimarães Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this authorRicardo Bicca de Alencastro, Corresponding Author Ricardo Bicca de Alencastro bicca@iq.ufpr.br Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilPhysical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this author César Augusto Fernandes de Oliveira, César Augusto Fernandes de Oliveira Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this authorCristiano Ruch Werneck Guimarães, Cristiano Ruch Werneck Guimarães Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this authorRicardo Bicca de Alencastro, Corresponding Author Ricardo Bicca de Alencastro bicca@iq.ufpr.br Physical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilPhysical Organic Chemistry Group, Departamento de Química Orgânica, Instituto de Química da UFRJ, Cidade Universitária, CT, Bloco A, lab. 609, Rio de Janeiro, RJ 21949-900, BrasilSearch for more papers by this author First published: 20 October 2000 https://doi.org/10.1002/1097-461X(2000)80:4/5 3.0.CO;2-KCitations: 10Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract 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 Citing Literature Volume80, Issue4-5Special Issue: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory2000Pages 999-1006 RelatedInformation