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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...

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Detalles Bibliográficos
Autores principales: Bietz, Stefan, Urbaczek, Sascha, Schulz, Benjamin, Rarey, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
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