Ligand binding affinity prediction by linear interaction energy methods

Journal of Computer-Aided Molecular Design

Volumn 12, Issue 1, 1998, Pages 27-35

  Hansson, Tomas ^a   Marelius, John ^a   Åqvist, Johan ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Binding energy; Linear response; Molecular dynamics simulations; Structure based ligand design

Indexed keywords

BINDING ENERGY; FREE ENERGY; LIGANDS; POTENTIAL ENERGY;

DYNAMICS SIMULATION; ENERGY METHOD; INTERACTION ENERGIES; INTERACTION POTENTIALS; LIGAND BINDING AFFINITY; LIGAND DESIGN; LINEAR RESPONSE; MOLECULAR DYNAMIC SIMULATION; STRUCTURE-BASED; STRUCTURE-BASED LIGAND DESIGN;

MOLECULAR DYNAMICS;

LIGAND; PROTEIN;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; ELECTRICITY; IN VITRO STUDY; KINETICS; METABOLISM; THERMODYNAMICS;

BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; ELECTROSTATICS; KINETICS; LIGANDS; MODELS, CHEMICAL; PROTEINS; THERMODYNAMICS;

EID: 0031637651     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007930623000     Document Type: Article

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