Force fields and scoring functions for carbohydrate simulation

Carbohydrate Research

Volumn 401, Issue , 2015, Pages 73-81

  Xiong, Xiuming ^a,b   Chen, Zhaoqiang ^b   Cossins, Benjamin P ^c   Xu, Zhijian ^b   Shao, Qiang ^b   Ding, Kai ^b   Zhu, Weiliang ^a,b   Shi, Jiye ^b,c  

^a NANCHANG UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^c UCB PHARMA   (Belgium)

Author keywords

Carbohydrate force field; Carbohydrate protein interaction; Drug design; Scoring function; Simulation

Indexed keywords

COMPUTATIONAL CHEMISTRY; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; PROTEINS; QUANTUM THEORY;

CARBOHYDRATE-PROTEIN INTERACTIONS; DRUG DESIGN; FORCE FIELDS; SCORING FUNCTIONS; SIMULATION;

CARBOHYDRATES;

CARBOHYDRATE; DISACCHARIDE; MONOSACCHARIDE; OLIGOSACCHARIDE; POLYSACCHARIDE; PROTEIN;

ACCURACY; BINDING AFFINITY; BINDING SITE; CARBOHYDRATE ANALYSIS; COMPUTER SIMULATION; CONFORMATION; DRUG DESIGN; ENERGY; FORCE FIELD; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHYSICAL PHENOMENA; PROTEIN CARBOHYDRATE INTERACTION; QUANTUM MECHANICS; REVIEW; SIMULATION; STATIC ELECTRICITY; ANIMAL; CARBOHYDRATE METABOLISM; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; METABOLISM; THERMODYNAMICS;

ANIMALS; CARBOHYDRATE METABOLISM; CARBOHYDRATES; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEINS; THERMODYNAMICS;

EID: 84911898749     PISSN: 00086215     EISSN: 1873426X     Source Type: Journal    
DOI: 10.1016/j.carres.2014.10.028     Document Type: Review

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