Additive empirical force field for hexopyranose monosaccharides

Journal of Computational Chemistry

Volumn 29, Issue 15, 2008, Pages 2543-2564

  Guvench, Olgun ^a   Greenr, Shannon N ^a   Kamath, Ganesh ^a   Brady, John W ^b   Venable, Richard M ^c   Pastor, Richard W ^c   Mackerell Jr , Alexander D ^a  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

^b Department of Obstetrics Gynecology   (United States)

^c NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

Author keywords

Carbohydrate; CHARMM; Force field; Galactose; Glucose; Molecular dynamics; Molecular mechanics; Pyranose

Indexed keywords

ANOMERS; AQUEOUS SOLVATIONS; AQUEOUS SYSTEMS; BIOMOLECULAR; CHARMM; CONFORMATIONAL ENERGIES; CRYSTAL GEOMETRIES; CRYSTAL UNIT CELL DIMENSIONS; DIASTEREOMERS; DYNAMIC PROPERTIES; EMPIRICAL FORCES; EXPERIMENTAL VALUES; FORCE FIELD; FORCE FIELDS; GALACTOSE; HEATS OF VAPORIZATIONS; HETEROGENEOUS SYSTEMS; MODEL COMPOUNDS; MOLECULAR VOLUMES; MOLECULE MODELS; NEW PARAMETERS; PARAMETRIZATION; PHASE PROPERTIES; PYRANOSE; RING PUCKERS; VIBRATIONAL FREQUENCIES; WATER INTERACTIONS;

ATOMIC PHYSICS; ATOMS; CARBOHYDRATES; CONFORMATIONS; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NUCLEIC ACIDS; ORGANIC COMPOUNDS; POWDERS; QUANTUM CHEMISTRY; VAPOR PRESSURE; VAPORIZATION; WATER VAPOR;

GLUCOSE;

MONOSACCHARIDE; PYRAN DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

CARBOHYDRATE CONFORMATION; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MONOSACCHARIDES; PYRANS; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

EID: 55349124614     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21004     Document Type: Article

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