pK(a) based protonation states and microspecies for protein-ligand docking

In this paper we present our reworked approach to generate ligand protonation states with our structure preparation tool SPORES (Structure PrOtonation and REcognition System). SPORES can be used for the preprocessing of proteins and protein-ligand complexes as e.g. taken from the Protein Data Bank a...

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Veröffentlicht in:	Journal of computer-aided molecular design 2010-11, Vol.24 (11), p.935-942
Hauptverfasser:	ten Brink, Tim, Exner, Thomas E
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Sites Computer-Aided Design Databases, Protein Drug Design Hydrogen-Ion Concentration Ligands Models, Molecular Protein Interaction Domains and Motifs Proteins - chemistry Protons Software
Online-Zugang:	Volltext
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