Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

Chemical Reviews

Volumn 116, Issue 9, 2016, Pages 5520-5566

  Ryde, Ulf ^a   Söderhjelm, Pär ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; COMPLEXATION; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; FREE ENERGY; LIGANDS; NUMERICAL METHODS; QUANTUM THEORY;

APPROXIMATE METHODS; BINDING AFFINITIES; BIOLOGICAL MACROMOLECULE; COUPLED-CLUSTER CALCULATIONS; FREE ENERGY SIMULATIONS; LIGAND BINDING AFFINITY; QUANTUM MECHANICAL METHOD; RECEPTOR-LIGAND COMPLEX;

BINDING ENERGY;

LIGAND; PROTEIN;

CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEINS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84969593568     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.5b00630     Document Type: Article

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