Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthasecatalyzed condensation reactions of α-keto acids

Journal of Computational Chemistry

Volumn 31, Issue 8, 2010, Pages 1592-1602

  Xiong, Ying ^a,b   Liu, Junjun ^a,b   Yang, Guang F U ^a   Zhan, Chang Guo ^b  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

^b University of Kentucky   (United States)

Author keywords

Catalytic mechanism; Enzyme; Qm mm calculation; Reaction pathway

Indexed keywords

ACETOHYDROXYACID SYNTHASE; ACTIVATION BARRIERS; AMINO ACID RESIDUES; ANTIBACTERIAL DRUGS; BIOSYNTHETIC PATHWAY; CATALYTIC MECHANISM; CATALYTIC MECHANISMS; CATALYTIC REACTIONS; COFACTORS; COMPUTATIONAL RESULTS; DRUG RESISTANCE; FAVORABLE INTERACTIONS; FIRST-PRINCIPLES; HYDROGEN BONDINGS; KETO ACIDS; QM/MM CALCULATIONS; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; RATE DETERMINING STEP; RATIONAL DESIGN; REACTION CENTER; REACTION PATHWAYS; REACTION PROCESS; REACTION STEPS; THIAMIN DIPHOSPHATE; TRANSITION STATE;

AMINO ACIDS; CATALYSIS; CONDENSATION; ENZYMES; HERBICIDES; HYDROGEN BONDS; ORGANIC ACIDS; POLYMER BLENDS; QUANTUM CHEMISTRY; QUANTUM THEORY; WEED CONTROL;

CONDENSATION REACTIONS;

ACETOLACTATE SYNTHASE; OXOACID;

ARTICLE; BIOCATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENZYME ACTIVATION; METABOLISM; QUANTUM THEORY;

ACETOLACTATE SYNTHASE; BIOCATALYSIS; COMPUTER SIMULATION; ENZYME ACTIVATION; KETO ACIDS; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 77952366796     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21356     Document Type: Article

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