DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies

Carbohydrate Research

Volumn 345, Issue 4, 2010, Pages 503-511

  Schnupf, U ^a   Willett, J L ^a   Momany, F ^a  

^a NATIONAL CENTER FOR AGRICULTURAL UTILIZATION RESEARCH   (United States)

Author keywords

Anomeric ratios; COSMO; DFTMD; Epimers; Glucose

Indexed keywords

ANOMERICS; AXIAL HYDROXYL GROUPS; AXIAL STRUCTURE; CONSTANT ENERGY; COSMO; DENSITY FUNCTIONALS; DYNAMICS SIMULATION; ENERGY OPTIMIZATION; ENSEMBLE AVERAGES; EPIMERS; HYDRATION ENERGIES; HYDROGEN BONDING NETWORK; HYDROXYMETHYL POPULATION; IMPLICIT SOLVENTS; LOW ENERGIES; LOW-ENERGY CONFORMATIONS; ROTAMERS; SIMULATION TIME;

CONFORMATIONS; GLUCOSE; HYDRATION; METHANOL; MOLECULAR DYNAMICS;

DYNAMICS;

ALLOSE; GALACTOSE; GLUCOSE; HYDROXYL GROUP; MANNOSE;

ARTICLE; CONFORMATION; ENERGY CONSUMPTION; EPIMER; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULE; PRIORITY JOURNAL; SIMULATION; SOLVATION;

GALACTOSE; GLUCOSE; HEXOSES; HYDROGEN BONDING; MANNOSE; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; SPECTRUM ANALYSIS; STEREOISOMERISM; THERMODYNAMICS; WATER;

EID: 75149117317     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2009.12.001     Document Type: Article

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