Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field

Journal of Medicinal Chemistry

Volumn 49, Issue 22, 2006, Pages 6596-6606

  Weis, Aaron ^a   Katebzadeh, Kambiz ^a   Söderhjelm, Pär ^a   Nilsson, Ingemar ^b   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

^b ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND;

ANALYTICAL ERROR; ARTICLE; BINDING AFFINITY; CALCULATION; COMPUTER PREDICTION; ENERGY TRANSFER; ENTROPY; FORCE; GEOMETRY; LIGAND BINDING; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POISSON BOLTZMANN SURFACE AREA METHOD; STATISTICAL SIGNIFICANCE;

ALGORITHMS; AVIDIN; BIOTIN; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTROCHEMISTRY; ELECTROMAGNETIC FIELDS; ENTROPY; GUANIDINE; LIGANDS; MODELS, MOLECULAR; POISSON DISTRIBUTION; SURFACE PROPERTIES; TERMINOLOGY; X-RAY DIFFRACTION;

EID: 33750467966     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0608210     Document Type: Article

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