Conformational Preadjustment in Aqueous Claisen Rearrangement Revealed by SITS-QM/MM MD Simulations
Author:
Affiliation:
1. Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, and ‡Biodynamic Optical Imaging Center, Peking University, Beijing 100871, China
Funder
Ministry of Science and Technology of the People's Republic of China
National Natural Science Foundation of China
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/jp511057f
Reference77 articles.
1. QM/MM Methods for Biomolecular Systems
2. Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
3. Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase
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