Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis
Author:
Affiliation:
1. Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, 4070371 Concepcion, Chile
2. Departament de Química Física, Universitat de València, 46100 Burjassot, Spain
Funder
Ministerio de Econom?a y Competitividad
Ministerio de Educaci?n, Gobierno de Chile
Comisi?n Nacional de Investigaci?n Cient?fica y Tecnol?gica
Max-Planck-Gesellschaft
Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.8b07339
Reference63 articles.
1. Catalytic Efficiency of Enzymes: A Theoretical Analysis
2. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
3. Electrostatic Origin of the Catalytic Power of Enzymes and the Role of Preorganized Active Sites
4. Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region
5. On the Nature of the Transition State in Catechol O-Methyltransferase. A Complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations
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