Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term-Reference-Cited by-同舟云学术

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

Published:2019-03-28 Issue:12 Volume:150 Page:124103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Kawashima Y.¹^ORCID,Ishimura K.²^ORCID,Shiga M.³^ORCID

Affiliation:

1. RIKEN Center for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

2. Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan

3. CCSE, Japan Atomic Energy Agency (JAEA), 178-4-4, Wakashiba, Kashiwa, Chiba 277-0871, Japan

Funder

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5048451

Reference60 articles.

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

2. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

3. Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights

4. Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids

5. Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology

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