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On The Transferability Of The Spcal Water Model To Biomolecular Simulation, Alice Glaettli, Chris Oostenbrink, Xavier Daura, Daan Geerke, Haibo Yu, Wilfred Van Gunsteren

Faculty of Science - Papers (Archive)

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 …