All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction

Article Abstract:

The reaction profile of Claisen rearrangement of chorismate mutase is analyzed by all electron quantum chemical calculations using the fragment molecular orbital (FMo) method. The study reveals that the hydrogen bonds connecting the substrates as well as the positive charge on one of the substrates highly affect the electrostatic stabilization.

All Other Basic Organic Chemical Manufacturing, Enzymes, Other Basic Organic Chemical Manufacturing, Enzymes for Food Processing, Microbiological chemistry, Quantum chemistry, Molecular orbitals

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A transition path sampling study of the reaction catalyzed by the enzyme chorismate mutase

Article Abstract:

The transition path sampling method developed by Chandler and co-workers is applied to study the steps involved in the chorismate-mutase-catalyzed conversion of chorismate into prephenate. Various transition state ligand of the enzyme are e recognized in this method.

Molecular dynamics, Structure, Report, Chorismate

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Similar abstracts:

• Abstracts: A DFT-based QM-MM approach designed for the treatment of large molecular systems: application to chorismate mutase

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