Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations-Reference-Cited by-同舟云学术

Polarization and Charge-Transfer Effects in Aqueous Solution via Ab Initio QM/MM Simulations

Published:2006-01-31 Issue:7 Volume:110 Page:2976-2980
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Mo Yirong¹,Gao Jiali¹

Affiliation:

1. Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, and Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455

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/jp057017u

Reference45 articles.

1. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry

2. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

4. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

5. Computer modeling of the interactions of complex molecules

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