RESUMO
The pair distribution function of the electron gas is calculated using a parameterized generalization of hypernetted chain approximation with the parameters being obtained by optimizing the system energy with a genetic algorithm. The functions so obtained are compared with Monte Carlo simulations performed by other authors in its variational and di_usion versions showing a very good agreement especially with the di_usion Monte Carlo results.
Assuntos
Algoritmos , Elétrons , Simulação por Computador , Gases , Conceitos Matemáticos , Método de Monte CarloRESUMO
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.