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http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/8453| Title: | On the transferability of the SPC/L water model to biomolecular simulation |
| Issue Date: | 1-Jun-2013 |
| Publisher: | Sociedade Brasileira de Física |
| Description: | 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. |
| URI: | http://koha.mediu.edu.my:8181/jspui/handle/123456789/8453 |
| Other Identifiers: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100015 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=2004&volume=34&issue=1&spage=116 |
| Appears in Collections: | Physics and Astronomy |
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