Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
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Publisher
Cham: Springer International Publishing
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Language
English
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Cham: Springer International Publishing
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Scope and Contents
Contents
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 energies. Due to the large number of degrees of freedom...
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Full title
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
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Author / Creator
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_4019353
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_4019353
Other Identifiers
ISSN
1758-2946
E-ISSN
1758-2946
DOI
10.1186/1758-2946-6-12
