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Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
BACKGROUND: Molecular docking methods are commonly used for predicting binding modes and energies of ligands to proteins. For accurate complex geometry and binding energy estimation, an appropriate method for calculating partial charges is essential. AutoDockTools software, the interface for prepari...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer
2009
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2820493/ https://www.ncbi.nlm.nih.gov/pubmed/20150996 http://dx.doi.org/10.1186/1758-2946-1-15 |