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

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

Research output: Contribution to journalArticleResearchpeer-review

4 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)116-125
JournalBrazilian Journal of Physics
Volume34
DOIs
Publication statusPublished - 1 Jan 2004

Fingerprint Dive into the research topics of 'On the transferability of the SPC/L water model to biomolecular simulation'. Together they form a unique fingerprint.

Cite this