Group contributions to the solvation free energy from MST continuum calculations
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876427844012212224 |
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| author | Ignacio Soteras |
| author_facet | Ignacio Soteras |
| contents | Group contributions to the solvation free energy from MST continuum calculations Ignacio Soteras José María López F. Javier Luque Antonio Morreale Modesto Orozco Física, Astronomía y Matemáticas Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partitioncoefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention ispaid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, aswell as to the formalism of the partitioning scheme. A good agreement is found between the group contributionscalculated by using different charge normalization and partitioning schemes in a series of structurally relateddrug-like molecule. Finally, the transferability of the group contributions determined for common chemicalfragments along the series of molecules is discussed. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434107 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_46434107 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Group contributions to the solvation free energy from MST continuum calculations Ignacio Soteras Física, Astronomía y Matemáticas Group contributions to the solvation free energy from MST continuum calculations Ignacio Soteras José María López F. Javier Luque Antonio Morreale Modesto Orozco Física, Astronomía y Matemáticas Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partitioncoefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention ispaid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, aswell as to the formalism of the partitioning scheme. A good agreement is found between the group contributionscalculated by using different charge normalization and partitioning schemes in a series of structurally relateddrug-like molecule. Finally, the transferability of the group contributions determined for common chemicalfragments along the series of molecules is discussed. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434107 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 | Group contributions to the solvation free energy from MST continuum calculations |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434107 |