Massively parallel computation of absolute binding free energy with well-equilibrated states

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 79, Issue 2, 2009, Pages

  Fujitani, Hideaki ^a   Tanida, Yoshiaki ^a   Matsuura, Azuma ^a  

^a FUJITSU LABORATORIES LTD   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DIHEDRAL ANGLE; FREE ENERGY; LIGANDS; MOLECULES; NUCLEIC ACIDS; PROTEINS;

ACCURATE CALCULATIONS; BINDING FREE ENERGY; CONFORMATIONAL CHANGE; FK506-BINDING PROTEINS; FORCE FIELD PARAMETRIZATION; FREE ENERGY PERTURBATION; FREE-ENERGY DIFFERENCE; THERMODYNAMIC STATE;

BINDING ENERGY;

EID: 63149192208     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.79.021914     Document Type: Article

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