Hydration properties and potentials of mean force of nonpolar amino acid residues in water: a pertubation theoretic approach.
J Chem Phys
; 123(10): 104502, 2005 Sep 08.
Article
em En
| MEDLINE
| ID: mdl-16178605
We use a perturbation approach to calculate the solute-solvent and solute-solute pair correlations for infinitely dilute solutions of nonpolar amino acid side chains in water. In particular, from the solute-solute correlations we derive potentials of mean force for all the distances between different residues of amino acids. Comparison with molecular dynamics simulations performed using GROMOS package shows that the goodness of the approximation varies with the amino acid considered. We discuss in terms of hydrophobicity the different effect that the inclusion of the attractions causes on the solute-water and solute-solute correlations.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Termodinâmica
/
Água
/
Interações Hidrofóbicas e Hidrofílicas
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Aminoácidos
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Modelos Teóricos
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2005
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Estados Unidos