Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics

Journal of Chemical Physics

Volumn 125, Issue 8, 2006, Pages

  Jayachandran, Guha ^a   Shirts, Michael R ^b   Park, Sanghyun ^c   Pande, Vijay S ^c  

^a Stanford University   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

^c STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTABILITY AND DECIDABILITY; KNOWLEDGE ACQUISITION; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; PROTEINS; SAMPLING;

BIOMOLECULAR FREE ENERGY CALCULATIONS; DISTRIBUTED COMPUTING; FREE ENERGY PERTURBATION;

FREE ENERGY;

FK 506 BINDING PROTEIN; LIGAND; PROTEIN;

ARTICLE; BIOPHYSICS; CHEMICAL MODEL; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER SIMULATION; CONFORMATION; HUMAN; METHODOLOGY; PHYSICAL CHEMISTRY; PROBABILITY; PROTEIN BINDING; STATISTICAL MODEL; THERMODYNAMICS;

BIOPHYSICS; CHEMISTRY, PHYSICAL; CLUSTER ANALYSIS; COMPUTER SIMULATION; HUMANS; LIGANDS; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR CONFORMATION; PROBABILITY; PROTEIN BINDING; PROTEINS; TACROLIMUS BINDING PROTEIN 1A; THERMODYNAMICS;

EID: 33748267063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2221680     Document Type: Article

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