A computational perspective on enzymatic catalysis

Quimica nova

Arantes, Guilherme M.¹ 

[1] Universidade de São Paulo, São Paulo, Brasil

关键词: enzymatic catalysis;    computersimulation;    reaction mechanism.;   

DOI  :  10.1590/S0100-40422008000200034

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Enzymes are extremely efficient catalysts. Here,part of the mechanisms proposed to explain this catalytic power will be comparedto quantitative experimental results and computer simulations. Influence ofthe enzymatic environment over species along the reaction coordinate will beanalysed. Concepts of transition state stabilisation and reactant destabilisationwill be confronted. Divided site model and near-attack conformation hypotheseswill also be discussed. Molecular interactions such as covalent catalysis, generalacid-base catalysis, electrostatics, entropic effects, steric hindrance, quantumand dynamical effects will also be analysed as sources of catalysis. Reactionmechanisms, in particular that catalysed by protein tyrosine phosphatases, illustratethe concepts.

【 授权许可】

CC BY