Free energies of solvation for peptides and polypeptides using SCRF methods

Free energies of solvation for peptides and polypeptides using SCRF methods

Autor Aleman, C. Google Scholar
Ishiki, H. M. Google Scholar
Armelin, E. A. Google Scholar
Junior, O. A. Google Scholar
Galembeck, S. E. Google Scholar
Instituição Univ Politecn Catalunya
Universidade Federal de São Paulo (UNIFESP)
Resumo The effects of the aqueous solvent in the conformational preferences of peptides and homopeptides have been investigated using two different and widely used self-consistent reaction-field models. the free energies of solvation were predicted using the polarizable continuum model developed by Tomasi and co-workers and adapted to semi-empirical hamiltonians by Orozco and Luque, and the solvation model developed by Cramer and Truhlar. the set of compounds investigated is constituted by five dipeptides with different chemical nature and structural properties as well as by two homopeptides in which the size of the polypeptidic chain was varied. Results provided by the different methods are compared and discussed. (C) 1998 Elsevier Science B.V. All rights reserved.
Idioma Inglês
Data 1998-07-15
Publicado em Chemical Physics. Amsterdam: Elsevier B.V., v. 233, n. 1, p. 85-96, 1998.
ISSN 0301-0104 (Sherpa/Romeo, fator de impacto)
Editor Elsevier B.V.
Extensão 85-96
Direito de acesso Acesso restrito
Tipo Artigo
Web of Science WOS:000074790600008

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