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Journal of Computer-Aided Molecular Design

Volumn 15, Issue 2, 2001, Pages 117-128

Simulation of carbohydrate-protein interactions: Computer-aided design of a second generation GM1 mimic

(4) Bernardi, A a Galgano, M a Belvisi, L a Colombo, G b

b CNR (Italy)

Author keywords

Carbohydrate protein interactions; Conformational search; Docking; Enterotoxins; Free energy perturbations; Ganglioside GM1; Glycomimetics; Molecular dynamics; Rational design of carbohydrate mimics

Indexed keywords

BIOCHEMISTRY; CARBOHYDRATES; COMPUTER AIDED DESIGN; CONFORMATIONS; FREE ENERGY; LIGANDS; MOLECULES; PROTEINS; TOXIC MATERIALS;

CARBOHYDRATE-PROTEIN INTERACTIONS; CONFORMATIONAL SEARCH; DOCKING; ENTEROTOXINS; FREE ENERGY PERTURBATION; GANGLIOSIDE GM1; GLYCOMIMETICS; RATIONAL DESIGN; RATIONAL DESIGN OF CARBOHYDRATE MIMIC; SECOND GENERATION;

MOLECULAR DYNAMICS;

BACTERIAL TOXIN; CARBOHYDRATE; CHOLERA TOXIN; GANGLIOSIDE GM1; HYDROXYL GROUP; LIGAND; N ACETYLGALACTOSAMINE; N ACETYLGLUCOSAMINE; OLIGOSACCHARIDE; PROTEIN; RECEPTOR; WATER;

ARTICLE; BINDING AFFINITY; BINDING SITE; CALCULATION; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER SIMULATION; CONFORMATION; CONTROLLED STUDY; CRYSTALLOGRAPHY; ESCHERICHIA COLI; METHODOLOGY; MOLECULAR DYNAMICS; MOLECULAR MIMICRY; MUTATION; PREDICTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; TARGET CELL;

EID: 0035143023 PISSN: 0920654X EISSN: None Source Type: Journal
DOI: 10.1023/A:1008145830153 Document Type: Article

Times cited : (12)

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