Estimates of ligand-binding affinities supported by quantum mechanical methods

Interdisciplinary Sciences – Computational Life Sciences

Volumn 2, Issue 1, 2010, Pages 21-37

  Söderhjelm, Pär ^a   Kongsted, Jacob ^b   Genheden, Samuel ^a   Ryde, Ulf ^a  

^a CHEMICAL CENTER   (Sweden)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

electrostatics; implicit solvation methods; ligand binding affinities; MM PBSA; polarisation; quantum mechanical methods

Indexed keywords

AVIDIN; BIOTIN; LIGAND; SOLVENT;

ALGORITHM; ANISOTROPY; ARTICLE; BIOLOGY; BIOPHYSICS; CHEMISTRY; CONFORMATION; HYDROGEN BOND; MACROMOLECULE; METHODOLOGY; PROTEIN BINDING; QUANTUM THEORY; STATIC ELECTRICITY;

ALGORITHMS; ANISOTROPY; AVIDIN; BIOPHYSICS; BIOTIN; COMPUTATIONAL BIOLOGY; HYDROGEN BONDING; LIGANDS; MACROMOLECULAR SUBSTANCES; MOLECULAR CONFORMATION; PROTEIN BINDING; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY;

EID: 77954027036     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-010-0083-0     Document Type: Review

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