A simple and effective solution to the constrained QM/MM simulations
Author:
Affiliation:
1. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578, Japan
2. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5019874
Reference42 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations
3. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
4. Combined QM/MM calculations in chemistry and biochemistry
5. Solvation Effects on Molecules and Biomolecules
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