Metadynamics modelling of the solvent effect on primary hydroxyl rotamer equilibria in hexopyranosides

Carbohydrate Research

Volumn 344, Issue 12, 2009, Pages 1575-1581

  Spiwok, Vojtěch ^a,b   Tvaroška, Igor ^b  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b Institute of Chemistry   (Slovakia)

Author keywords

C 5 C 6 rotamers; Free energy; Gauche effect; glycam; Metadynamics; Saccharide conformation

Indexed keywords

C-5-C-6 ROTAMERS; GAUCHE EFFECT; GLYCAM; METADYNAMICS; SACCHARIDE CONFORMATION;

CONFORMATIONS; GLUCOSE; HYDROGEN; HYDROGEN BONDS; VACUUM;

FREE ENERGY;

GLUCOPYRANOSIDE; HYDROXYL GROUP; METHYL ALPHA DEXTRO GALACTOPYRANOSIDE; MONOSACCHARIDE; PYRANOSIDE; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATION; DYNAMIC EXERCISE; HYDROGEN BOND; PRIORITY JOURNAL; SOLVENT EFFECT; VACUUM;

COMPUTER SIMULATION; GALACTOSE; GLYCOSIDES; METHYLGLUCOSIDES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; SOLVENTS; THERMODYNAMICS;

EID: 68249128956     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2009.05.019     Document Type: Article

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