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Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/8453
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dc.creatorGlättli Alice-
dc.creatorOostenbrink Chris-
dc.creatorDaura Xavier-
dc.creatorGeerke Daan P.-
dc.creatorYu Haibo-
dc.creatorvan Gunsteren Wilfred F.-
dc.date2004-
dc.date.accessioned2013-06-01T11:12:44Z-
dc.date.available2013-06-01T11:12:44Z-
dc.date.issued2013-06-01-
dc.identifierhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100015-
dc.identifierhttp://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=2004&volume=34&issue=1&spage=116-
dc.identifier.urihttp://koha.mediu.edu.my:8181/jspui/handle/123456789/8453-
dc.descriptionWe 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.-
dc.publisherSociedade Brasileira de Física-
dc.sourceBrazilian Journal of Physics-
dc.titleOn the transferability of the SPC/L water model to biomolecular simulation-
Appears in Collections:Physics and Astronomy

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