Direct calculation of the binding free energies of FKBP ligands

Journal of Chemical Physics

Volumn 123, Issue 8, 2005, Pages

  Fujitani, Hideaki ^a   Tanida, Yoshiaki ^a   Ito, Masakatsu ^a   Jayachandran, Guha ^b   Snow, Christopher D ^c   Shirts, Michael R ^c,d   Sorin, Eric J ^c   Pande, Vijay S ^c  

^a FUJITSU LABORATORIES LTD   (Japan)

^b Stanford University   (United States)

^c STANFORD UNIVERSITY   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

ASSISTED MODEL BUILDING WITH ENERGY REFINEMENT (AMBER); FKBP LIGANDS;

COMPUTATION THEORY; PROTEINS;

BINDING ENERGY;

FK 506 BINDING PROTEIN; LIGAND;

ARTICLE; BIOPHYSICS; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; DOSE RESPONSE; DRUG DESIGN; ENTROPY; HUMAN; METHODOLOGY; PHYSICAL CHEMISTRY; PROTEIN BINDING; PROTEIN CONFORMATION; THEORETICAL MODEL; THERMODYNAMICS; TIME;

BIOPHYSICS; CHEMISTRY, PHYSICAL; DOSE-RESPONSE RELATIONSHIP, DRUG; DRUG DESIGN; ENTROPY; HUMANS; LIGANDS; MODELS, CHEMICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEIN CONFORMATION; TACROLIMUS BINDING PROTEINS; THERMODYNAMICS; TIME FACTORS;

EID: 33646415982     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1999637     Document Type: Article

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