Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

Carbohydrate Research

Volumn 339, Issue 5, 2004, Pages 937-948

  Hemmingsen, Lars ^a   Madsen, Daniel E ^b   Esbensen, Anders L ^b   Olsen, Lars ^b   Engelsen, Søren B ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

d Glucopyranose monohydrate; Ab initio; DFT; Force field; Hydration energy; Methyl d galactopyranoside; Methyl d glucopyranoside; Methyl d glucopyranoside; Methyl 5 deoxy d xylofuranoside

Indexed keywords

CARBOHYDRATES; CORRELATION METHODS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; STATISTICAL METHODS;

MOLECULAR MECHANICS;

MOLECULAR BIOLOGY;

ALPHA METHYLGLUCOSIDE; AMBER; CARBOHYDRATE DERIVATIVE; GLUCOPYRANOSIDE; LACHESINE; METHYL 5 DEOXY BETA DEXTRO XYLOFURANOSIDE; METHYL ALPHA DEXTRO GALACTOPYRANOSIDE; METHYL DEXTRO GLUCOPYRANOSIDE; MONOSACCHARIDE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ANALYTICAL ERROR; CALCULATION; CARBOHYDRATE ANALYSIS; COMPARATIVE STUDY; CONFERENCE PAPER; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUALITY CONTROL; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS;

CARBOHYDRATE METABOLISM; CARBOHYDRATES; COMPUTATIONAL BIOLOGY; GALACTOSE; GLUCOSE; MODELS, MOLECULAR; QUANTUM THEORY; WATER; XYLOSE;

EID: 1542358796     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2003.11.024     Document Type: Conference Paper

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