Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics

Journal of Chemical Information and Modeling

Volumn 57, Issue 6, 2017, Pages 1388-1401

  Kimura, S Roy ^a,c   Hu, Hai Peng ^b   Ruvinsky, Anatoly M ^a   Sherman, Woody ^a,d   Favia, Angelo D ^b,e  

^a SCHRÖDINGER INC   (United States)

^b ELI LILLY AND COMPANY   (United States)

^c Eli Lilly and Company ^*  (Japan)

^d Platform Technology   (United States)

^e ELANCO ANIMAL HEALTH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; LIGANDS; MOLECULAR DYNAMICS; PROBES; SOLVENTS;

CONFORMATIONAL CHANGE; DRUG DISCOVERY; LIGAND BINDING; MD SIMULATION; MIXED SOLVENT; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN SURFACE; SYSTEMATIC STUDY;

PROTEINS;

PROTEIN; SOLVENT;

BINDING SITE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION;

BINDING SITES; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEINS; SOLVENTS;

EID: 85021418635     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00623     Document Type: Article

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