Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 8, 2011, Pages 709-716

  Dolenc, Jožica ^a,b   Riniker, Sereina ^a   Gaspari, Roberto ^a,d   Daura, Xavier ^c   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF LJUBLJANA   (Slovenia)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^d SWISS FEDERAL LABORATORIES FOR MATERIALS SCIENCE AND TECHNOLOGY   (Switzerland)

Author keywords

Conformational flexibility; DNA ligand binding; Drug design; Molecular dynamics; Cyclodextrin

Indexed keywords

BINDING ENERGY; COMPLEXATION; CYCLODEXTRINS; ENTHALPY; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS;

BINDING AFFINITIES; CONFORMATIONAL FLEXIBILITY; DNA-LIGAND BINDING; DRUG DESIGN; FREE ENTHALPY; FREE-ENERGY CALCULATIONS; LIGAND BINDING; LIGAND-RECEPTOR BINDING; RECEPTOR FLEXIBILITY; Α-CYCLODEXTRINS;

DNA;

ALPHA CYCLODEXTRIN; BROMOBENZENE; CHLOROBENZENE; CONGOCIDINE; DISTAMYCIN A; TOLUENE;

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPLEX FORMATION; COMPUTER ANALYSIS; CONTROLLED STUDY; DNA BINDING; DNA CONFORMATION; DNA DRUG COMPLEX; ENTHALPY; ENTROPY; FREE ENERGY CALCULATION; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; RECEPTOR BINDING; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 80055094035     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9453-x     Document Type: Article

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