Single-coordinate-driving method for molecular docking: Application to modeling of guest inclusion in cyclodextrin

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 2, 2000, Pages 108-118

  Koča, Jaroslav ^a,b   Ludin, Martin ^a   Pérez, Serge ^b   Imberty, Anne ^b  

^a MASARYK UNIVERSITY   (Czech Republic)

^b CENTRE DE RECHERCHES SUR LES MACROMOLÉCULES VÉGÉTALES CERMAV CNRS   (France)

Author keywords

CICADA; Cyclodextrins; Energy surface; Molecular docking; N,N dimethylformamide; R phenoxypropionic acid; Single coordinate driving

Indexed keywords

COMPUTER SOFTWARE; POTENTIAL ENERGY; TORSIONAL STRESS; ALGORITHMS; AMINES; COMPUTER SIMULATION; DEXTROSE; MOLECULAR ORIENTATION; ROTATION; TRANSLATION (LANGUAGES);

SINGLE-COORDINATE-DRIVING (SCD); CYCLODEXTRIN; DIMETHYL FORMAMIDE; ENERGY SURFACES; GUEST INCLUSIONS; MOLECULAR DOCKING; PHENOXYPROPIONIC ACID; SINGLE-COORDINATE-DRIVING (SCD) METHODS; SOFTWARE PACKAGE CICADA;

MOLECULAR GRAPHICS; MOLECULAR DYNAMICS;

ALPHA CYCLODEXTRIN; BETA CYCLODEXTRIN; CYCLODEXTRIN; N,N DIMETHYLFORMAMIDE;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; COMPUTER PROGRAM; ENERGY TRANSFER; ENZYME ACTIVE SITE; HYDROGEN BOND; LIGAND BINDING; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; RECEPTOR BINDING;

CARBOHYDRATE CONFORMATION; COMPUTER SIMULATION; CYCLODEXTRINS; DIMETHYLFORMAMIDE; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; PROPIONATES; ROTATION; SOFTWARE; THERMODYNAMICS;

RUMEX;

EID: 0034351347     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00042-5     Document Type: Article

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