Efficient free energy calculations on small molecule host-guest systems - A combined linear interaction energy/one-step perturbation approach

Journal of Computational Chemistry

Volumn 30, Issue 2, 2009, Pages 212-221

  Oostenbrink, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Computational drug design; Free energy; Linear response theory; Molecular dynamics simulations; Perturbation; Thermodynamic integration

Indexed keywords

BINDING ENERGY; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; ENERGY EFFICIENCY; LIGANDS; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES;

DRUG DESIGN; LINEAR-RESPONSE THEORY; MOLECULAR DYNAMICS SIMULATIONS; PERTURBATION; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; DRUG DESIGN; METABOLISM; PROTEIN BINDING; STATIC ELECTRICITY; THERMODYNAMICS;

COMPUTER SIMULATION; DRUG DESIGN; LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEINS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 58249091730     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21116     Document Type: Article

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