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The catalytic mechanism of carboxylesterases: a computational study.
The catalytic mechanism of carboxylesterases (CEs, EC is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can alsoExpand
Theoretical insights in enzyme catalysis.
In this tutorial review we show how the methods and techniques of computational chemistry have been applied to the understanding of the physical basis of the rate enhancement of chemical reactions byExpand
Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
A comparative theoretical study of a bimolecular reaction in aqueous solution and catalyzed by the enzyme catechol O-methyltransferase (COMT) has been carried out by a combination of two hybrid QM/MMExpand
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
Significance The role of protein dynamics in enzyme catalysis remains a topic of considerable debate. Here, we use a combination of experimental and computational methods to identify the origins ofExpand
Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations.
We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), aExpand
On the relationship between folding and chemical landscapes in enzyme catalysis
Elucidating the relationship between the folding landscape of enzymes and their catalytic power has been one of the challenges of modern enzymology. The present work explores this issue by using aExpand
Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism.
We here present a theoretical study of the alkaline hydrolysis of methyl p-nitrophenyl phosphate (MpNPP(-)) in aqueous solution and in the active site of nucleotide pyrophosphatase/phosphodiesteraseExpand
Effective approach for calculations of absolute stability of proteins using focused dielectric constants
The ability to predict the absolute stability of proteins based on their corresponding sequence and structure is a problem of great fundamental and practical importance. In this work, we report anExpand
Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase.
A theoretical study of the temperature dependence of dynamic effects in the rate limiting step of the reaction catalyzed by thymidylate synthase is presented in this paper. From hybrid QuantumExpand
Theoretical Insights in Enzyme Catalysis