Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct800193a
Reference67 articles.
1. Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combinedab initioQM/MM potential energy surface
3. Ab Initio QM/MM Study Shows There Is No General Acid in the Reaction Catalyzed by 4-Oxalocrotonate Tautomerase
4. Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Glutathione S-Transferase (M1-1) Reaction with Phenanthrene 9,10-Oxide
5. A Quantum Mechanical and Molecular Mechanical Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions
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