Parameterization of an effective potential for protein-ligand binding from host-guest affinity data

Journal of Molecular Recognition

Volumn 29, Issue 1, 2016, Pages 10-21

  Wickstrom, Lauren ^a   Deng, Nanjie ^b   He, Peng ^b   Mentes, Ahmet ^b   Nguyen, Crystal ^c   Gilson, Michael K ^c   Kurtzman, Tom ^d   Gallicchio, Emilio ^e   Levy, Ronald M ^b  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b Temple University   (United States)

^c UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^d CITY UNIVERSITY OF NEW YORK   (United States)

^e CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

BEDAM; force field; free energy; GIST; OPLS

Indexed keywords

BETA CYCLODEXTRIN DERIVATIVE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; INTEGRASE; LIGAND; PROTEIN BINDING;

CHEMISTRY; METABOLISM; MOLECULAR MODEL; PROTEIN CONFORMATION; THERMODYNAMICS;

BETA-CYCLODEXTRINS; HIV INTEGRASE; HIV PROTEASE; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 84955178278     PISSN: 09523499     EISSN: 10991352     Source Type: Journal    
DOI: 10.1002/jmr.2489     Document Type: Article

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