| dc.creator |
Glättli Alice |
|
| dc.creator |
Oostenbrink Chris |
|
| dc.creator |
Daura Xavier |
|
| dc.creator |
Geerke Daan P. |
|
| dc.creator |
Yu Haibo |
|
| dc.creator |
van Gunsteren Wilfred F. |
|
| dc.date |
2004 |
|
| dc.date.accessioned |
2013-06-01T11:12:44Z |
|
| dc.date.available |
2013-06-01T11:12:44Z |
|
| dc.date.issued |
2013-06-01 |
|
| dc.identifier |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000100015 |
|
| dc.identifier |
http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=2004&volume=34&issue=1&spage=116 |
|
| dc.identifier.uri |
http://koha.mediu.edu.my:8181/jspui/handle/123456789/8453 |
|
| dc.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. |
|
| dc.publisher |
Sociedade Brasileira de Física |
|
| dc.source |
Brazilian Journal of Physics |
|
| dc.title |
On the transferability of the SPC/L water model to biomolecular simulation |
|