RIS ID
38780
Abstract
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.
Included in
Life Sciences Commons, Physical Sciences and Mathematics Commons, Social and Behavioral Sciences Commons
Publication Details
Glaettli, A., Oostenbrink, C., Daura, X., Geerke, D., Yu, H. & van Gunsteren, W. (2004). On the transferability of the SPCAL water model to biomolecular simulation. Brazilian Journal of Physics, 34 (1), 116-125.