Automated site preparation in physics-based rescoring of receptor ligand complexes

Proteins: Structure, Function and Bioinformatics

Volumn 77, Issue 1, 2009, Pages 52-61

  Rapp, Chaya S ^a   Schonbrun, Cheryl ^a   Jacobson, Matthew P ^b   Kalyanaraman, Chakrapani ^b   Huang, Niu ^c  

^a YESHIVA UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES   (China)

Author keywords

Decoys; Force field based scoring function; ICDA; MM GBSA; Molecular mechanics; pK a prediction; Rescoring docked complexes

Indexed keywords

ASPARTIC PROTEINASE; LIGAND;

ARTICLE; IONIZATION; MOLECULAR MECHANICS; PH; PRIORITY JOURNAL; PROTEIN BINDING; SCORING SYSTEM;

ALGORITHMS; COMPUTATIONAL BIOLOGY; CRYSTALLOGRAPHY, X-RAY; HYDROGEN; PROTEIN BINDING; PROTEINS;

EID: 70349310248     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.22415     Document Type: Article

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