Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

Journal of Computational Chemistry

Volumn 30, Issue 11, 2009, Pages 1701-1711

  Jiao, Dian ^a   Zhang, Jiajing ^a   Duke, Robert E ^b,c   Li, Guohui ^d,e   Schnieders, Michael J ^f   Ren, Pengyu ^a  

^a The University of Texas at Austin   (United States)

^b University of North Carolina at Chapel Hill   (United States)

^c NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

^d DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^e BIOGEN   (United States)

^f STANFORD UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Binding; Force field; Free energy; Polarizable; Simulation; Trypsin

Indexed keywords

BENZENE; CHEMICAL MODIFICATION; ELECTRIC DIPOLE MOMENTS; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; SIMULATORS; SOLVATION; SOLVENTS;

BINDING; FORCE FIELD; POLARIZABLE; SIMULATION; TRYPSIN;

BINDING ENERGY;

EID: 84962476217     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21268     Document Type: Article

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