On the transferability of the SPC/L water model to biomolecular simulation

AUTOR(ES)

Glättli, Alice, Oostenbrink, Chris, Daura, Xavier, Geerke, Daan P., Yu, Haibo, van Gunsteren, Wilfred F.

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2004-03

RESUMO

We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, in binary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in order to test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set of representative compounds were computed. The results are compared to those for the well established SPC water model, which is generally used as a solvent model in conjunction with the GROMOS force field already for more than two decades. It turns out that as a pure liquid and in binary mixtures with DMSO the SPC/L model outperforms SPC, whereas as solvent in combination with the GROMOS force field both models perform equally well.

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