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Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
The calculation of hydrogen positions is a common preprocessing step when working with crystal structures of protein-ligand complexes. An explicit description of hydrogen atoms is generally needed in order to analyze the binding mode of particular ligands or to calculate the associated binding energ...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4019353/ https://www.ncbi.nlm.nih.gov/pubmed/24694216 http://dx.doi.org/10.1186/1758-2946-6-12 |