Molecular dynamics and density functional theory studies of substrate binding and catalysis of human brain aspartoacylase

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 8, 2010, Pages 799-806

  Zhang, Cheng hua ^a   Gao, Jie Ying ^a   Chen, Ze qin ^a   Xue, Ying ^a,b  

^a BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Active site dynamics; DFT; Human brain aspartoacylase; QM MM; Truncated active site model

Indexed keywords

ACTIVE SITE; B3LYP/6-31G; CARBONYL OXYGEN ATOMS; COORDINATION BONDS; DFT; DFT CALCULATION; GENERAL BASE; HUMAN BRAIN; HUMAN BRAIN ASPARTOACYLASE; HYDROGEN BOND NETWORKS; MICHAELIS COMPLEX; MOLECULAR DYNAMICS SIMULATIONS; N-ACETYL-L-ASPARTATE; NUCLEOPHILIC ADDITIONS; NUCLEOPHILIC CENTERS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL APPROACHES; SELF-CONSISTENT CHARGES; SUBSTRATE BINDING; TETRAHEDRAL INTERMEDIATES; TIGHT BINDING; TRANSITION STATE STABILIZATION; WATER MOLECULE; X-RAY STRUCTURE; ZINC IONS;

ADDITION REACTIONS; BRAIN; CARBONYLATION; CATALYSIS; COMPUTER SIMULATION; COORDINATION REACTIONS; DYNAMICS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; OXYGEN; REACTION KINETICS; SUBSTRATES; SULFUR COMPOUNDS; ZINC;

DENSITY FUNCTIONAL THEORY;

ACID; ARGININE; ASPARTOACYLASE; BASE; CARBONYL DERIVATIVE; GLUTAMINE; N ACETYLASPARTIC ACID; NUCLEOPHILE; OXYGEN; WATER; ZINC;

ARTICLE; CALCULATION; CATALYSIS; CHEMICAL REACTION; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENZYME ACTIVE SITE; ENZYME STRUCTURE; ENZYME SUBSTRATE COMPLEX; HUMAN; HUMAN CELL; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS;

AMIDOHYDROLASES; CATALYSIS; CATALYTIC DOMAIN; HUMANS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING;

EID: 77951976860     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.02.005     Document Type: Article

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