Very fast prediction and rationalization of pKa values for protein-ligand complexes

Proteins: Structure, Function and Genetics

Volumn 73, Issue 3, 2008, Pages 765-783

  Bas, Delphine C ^a   Rogers, David M ^b   Jensen, Jan H ^b  

^a NANCY UNIVERSITÉ   (France)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Drug discovery; pKa prediction; Protein ligand interaction; Protonation states

Indexed keywords

CATHEPSIN D; CHYMOTRYPSIN; DIHYDROFOLATE REDUCTASE; ENDOTHIAPEPSIN; HYDROXYNITRILE LYASE; PEPSIN A; PEPSTATIN; PLASMEPSIN II; PROTEINASE; THROMBIN; TRYPSIN; XYLAN ENDO 1,3 BETA XYLOSIDASE;

ARTICLE; BINDING SITE; HYDROGEN BOND; LIGAND BINDING; PH; PKA; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN STRUCTURE; PROTON TRANSPORT;

ALDEHYDE-LYASES; ALGORITHMS; COMPUTATIONAL BIOLOGY; HISTIDINE; HIV PROTEASE; HYDROGEN-ION CONCENTRATION; LIGANDS; PEPSTATINS; PROTEINS; PROTONS; TETRAHYDROFOLATE DEHYDROGENASE; THROMBIN; TRYPSIN;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 57349090665     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.22102     Document Type: Article

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