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GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions
Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of the Gibbs free energy of solvation and thus relative solubilities. In our previous work (A. Mecklenfeld, G. Raabe. J. Chem. Theory Comput. 13...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Association of Physical Chemists
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8915609/ https://www.ncbi.nlm.nih.gov/pubmed/35300308 http://dx.doi.org/10.5599/admet.837 |