Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution-Reference-Cited by-同舟云学术

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

Published:2003-08 Issue:1-3 Volume:632 Page:197-206
ISSN:0166-1280
Container-title:Journal of Molecular Structure: THEOCHEM
language:en
Short-container-title:Journal of Molecular Structure: THEOCHEM

Author:

Martı́ Sergio,Andrés Juan,Moliner Vicent,Silla Estanislao,Tuñón Iñaki,Bertrán Juan

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference19 articles.

1. The conformational equilibrium of chorismate in solution: implications for the mechanism of the non-enzymic and the enzyme-catalyzed rearrangement of chorismate to prephenate

2. Binding of a high-energy substrate conformer in antibody catalysis.

3. A common active site model for catalysis by chorismate mutase-prephenate dehydrogenase

4. Stabilization of the Transition State of the Chorismate-Prephenate Rearrangement: An ab Initio Study of Enzyme and Antibody Catalysis

5. The mechanism of the catalysis of the Claisen rearrangement of chorismate to prephenate by the chorismate mutase from Bacillus subtilis. A molecular mechanics and hybrid quantum mechanical/molecular mechanical study

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1. Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution;Journal of Chemical Information and Modeling;2019-02-22

2. Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase fromPseudomonas aeruginosa(PchB);Catalysis Science & Technology;2019

3. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests;Journal of Chemical Theory and Computation;2016-07-27

4. Conformational Preadjustment in Aqueous Claisen Rearrangement Revealed by SITS-QM/MM MD Simulations;The Journal of Physical Chemistry B;2015-04-17

5. Large-Scale Density Functional Theory Transition State Searching in Enzymes;The Journal of Physical Chemistry Letters;2014-10-09