The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate-Reference-Cited by-同舟云学术

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate

Published:2016 Issue:34 Volume:18 Page:24033-24042
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Saez David Adrian¹²³⁴⁵,Vogt-Geisse Stefan¹²³⁴⁵,Inostroza-Rivera Ricardo⁶⁷⁸⁵,Kubař Tomáš⁹¹⁰¹¹¹²¹⁰,Elstner Marcus¹²¹⁰¹³¹¹,Toro-Labbé Alejandro¹⁴¹⁵¹⁶⁴⁵,Vöhringer-Martinez Esteban¹²³⁴⁵

Affiliation:

1. Departamento de Físico-Química

2. Facultad de Ciencias Químicas

3. Universidad de Concepción

4. Millenium Nucleus Chemical Processes and Catalysis (CPC)

5. Chile

6. Facultad de Ciencias de la Salud

7. Universidad Arturo Prat

8. 1110939 Iquique

9. Center for Functional Nanomaterials

10. Karlsruhe Institute of Technology

11. Germany

12. Institute for Physical Chemistry

13. 76131 Karlsruhe

14. QTC

15. Facultad de Química

16. Pontificia Universidad Católica de Chile

Abstract

The methyl transfer reaction mechanism in different molecular environments were studied by electronic structure methods and QM/MM molecular dynamics simulations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02821G

Reference65 articles.

1. Biological Methylation: Selected Aspects

2. The Role of DNA Methylation in Mammalian Epigenetics

3. Enzymatic Methyl Transfer: Role of an Active Site Residue in Generating Active Site Compaction That Correlates with Catalytic Efficiency

4. On the Nature of the Transition State in Catechol O-Methyltransferase. A Complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations

5. Theoretical Modeling of Enzyme Catalytic Power: Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin;The Journal of Physical Chemistry B;2024-05-21

2. Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition;Journal of Chemical Theory and Computation;2022-02-28

3. Theoretical Study of O-CH3 Bond Dissociation Enthalpy in Anisole Systems;ACS Omega;2021-08-19

4. Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase;RSC Advances;2020

5. Conformational sampling and polarization of Asp26 in pKacalculations of thioredoxin;Proteins: Structure, Function, and Bioinformatics;2019-03