Influence of conformation on the representation of small flexible molecules at low resolution: Alignment of endothiapepsin ligands

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 7, 2005, Pages 525-549

  Leherte, Laurence ^a   Meurice, Nathalie ^a   Vercauteren, Daniel P ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Critical points; Electron density distribution; Endothiapepsin ligands; Flexible molecules; Molecular alignment; Molecular fragments

Indexed keywords

ALIGNMENT; CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; FUNCTION EVALUATION; LIGANDS; MOLECULES;

CRITICAL POINT; DENSITY MAXIMUM; ENDOTHIAPEPSIN LIGAND; EVALUATION FUNCTION; FLEXIBLE MOLECULES; HIERARCHICAL MERGING ALGORITHM; LOWER RESOLUTION; MOLECULAR FRAGMENTS; MOLECULAR REPRESENTATIONS; REDUCED DESCRIPTION;

CONFORMATIONS;

ENDOTHIAPEPSIN; H 261; LIGAND; PEPSTATIN;

AB INITIO CALCULATION; ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; ENZYME STRUCTURE; MONTE CARLO METHOD; PRIORITY JOURNAL; SIMULATION;

EID: 31444446805     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9005-3     Document Type: Article

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