On the transferability of the SPC/L water model to biomolecular simulation
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| Format: | Artículo científico |
| Language: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876446509586710528 |
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| author | Alice Glättli |
| author_facet | Alice Glättli |
| contents | 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 Física, Astronomía y Matemáticas We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, inbinary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in orderto test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set ofrepresentative compounds were computed. The results are compared to those for the well established SPCwater model, which is generally used as a solvent model in conjunction with the GROMOS force field alreadyfor more than two decades. It turns out that as a pure liquid and in binary mixtures with DMSO the SPC/Lmodel outperforms SPC, whereas as solvent in combination with the GROMOS force field both models performequally well. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434114 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| format | Artículo científico |
| id | redalyc_46434114 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | On the transferability of the SPC/L water model to biomolecular simulation Alice Glättli Física, Astronomía y Matemáticas 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 Física, Astronomía y Matemáticas We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, inbinary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in orderto test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set ofrepresentative compounds were computed. The results are compared to those for the well established SPCwater model, which is generally used as a solvent model in conjunction with the GROMOS force field alreadyfor more than two decades. It turns out that as a pure liquid and in binary mixtures with DMSO the SPC/Lmodel outperforms SPC, whereas as solvent in combination with the GROMOS force field both models performequally well. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434114 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| title | On the transferability of the SPC/L water model to biomolecular simulation |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434114 |