A Quantum Mechanical and Molecular Mechanical Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions
Author:
Affiliation:
1. Contribution from the Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107
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/jp980314x
Reference68 articles.
1. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
2. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
3. Time‐dependent Hartree–Fock simulations of the dynamics of polyatomic molecules
4. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations
5. Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study
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