Computational modeling of carbohydrate-recognition process in E-selectin complex: Structural mapping of sialyl lewis X onto ab initio QM/MM free energy surface

Journal of Physical Chemistry B

Volumn 114, Issue 11, 2010, Pages 3950-3964

  Ishida, Toyokazu ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE NETWORKS; AMINO ACIDS; BINDING ENERGY; BINDING SITES; CALCIUM; CARBOHYDRATES; COMPLEXATION; CONFORMATIONS; FUNCTIONAL ELECTRIC STIMULATION; GLUCOSE; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; ORGANIC ACIDS; RIGID STRUCTURES; SUGAR (SUCROSE); TWO DIMENSIONAL;

AB INITIO; AMINO ACID RESIDUES; BINDING GEOMETRIES; CARBOHYDRATE LIGANDS; CARBOHYDRATE RECOGNITION; CARBOHYDRATE-RECOGNITION DOMAINS; CHAIN CONFORMATIONS; CHEMICAL SHIELDING TENSORS; CLASSICAL MOLECULAR DYNAMICS; COMPLEX SUGARS; COMPUTATIONAL MODELING; CONFORMATIONAL CHANGE; ENERGY CORRECTION; FREE ENERGY SURFACE; LIGAND SPECIFICITY; MINIMUM FREE ENERGIES; MODELING STRATEGY; RECOGNITION PROCESS; SELECTINS; SIALYL LEWIS X; STRUCTURAL MAPPING; TARGET MOLECULE;

FREE ENERGY;

EID: 77949846868     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp905872t     Document Type: Article

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