Binding structures of tri-n-acetyl-b-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field

Journal of Computational Chemistry

Volumn 34, Issue 3, 2013, Pages 163-174

  Zhong, Yang ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; BINDING FREE ENERGY; BINDING MODES; BINDING POCKETS; FIXED CHARGES; GENERALIZED BORN; GLYCOSIDIC LINKAGES; HEN EGG WHITE LYSOZYME; HYDROGEN BONDING NETWORK; IMPLICIT SOLVENT MODEL; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; POLARIZABLE MODEL; PROTEIN-LIGAND INTERACTIONS; ROOT-MEAN-SQUARED; SUBSITES; SUGAR RESIDUES; SURFACE AREA; WILD TYPES;

BINDING ENERGY; ENZYME INHIBITION; GLUCOSAMINE; OLIGOMERS;

MOLECULAR DYNAMICS;

HEN EGG LYSOZYME; LYSOZYME; N ACETYLGLUCOSAMINE; TRISACCHARIDE;

ANIMAL; ARTICLE; BINDING SITE; CHEMISTRY; CHICKEN; HYDROGEN BOND; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; THERMODYNAMICS;

ACETYLGLUCOSAMINE; ANIMALS; BINDING SITES; CHICKENS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MURAMIDASE; PROTEIN CONFORMATION; THERMODYNAMICS; TRISACCHARIDES;

EID: 84872291639     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23109     Document Type: Article

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