Hydration properties and potentials of mean force for non-polar amino acid residues in water

RENZI, DANILO G.; STOICO, CÉSAR O.; VERICAT, FERNANDO

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Lugar: New York; Año: 2005 vol. 123 p. 1 - 10

0021-9606

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.