Numerical errors in minimization based binding energy calculations

Journal of Chemical Information and Modeling

Volumn 52, Issue 12, 2012, Pages 3200-3212

  Feher, Miklos ^a   Williams, Christopher I ^b  

^a PRINCESS MARGARET HOSPITAL   (Canada)

^b Chemical Computing Group   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; LIGANDS; PROTEINS;

COGNATE LIGANDS; DISCRETE VALUES; ENERGY CALCULATION; ENERGY MINIMIZED STRUCTURES; INCONSEQUENTIAL INPUTS; NUMERICAL ERRORS; NUMERICAL INSTABILITY; PROTEIN FLEXIBILITY;

BINDING ENERGY;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DEVELOPMENT; METABOLISM; METHODOLOGY; PROTEIN BINDING; THERMODYNAMICS;

DRUG DISCOVERY; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEINS; THERMODYNAMICS;

EID: 84871570021     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300298d     Document Type: Article

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