Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution-Reference-Cited by-同舟云学术

Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous Solution

Published:2016-01-28 Issue:8 Volume:120 Page:2001-2011
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Takenaka Norio¹²,Kitamura Yukichi¹³,Nagaoka Masataka¹²³

Affiliation:

1. Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan

2. ESICB, Kyoto University, Kyodai Katsura, Nishikyo-ku, Kyoto 615-8520, Japan

3. Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Honmachi, Kawaguchi 332-0012, Japan

Funder

Ministry of Education, Culture, Sports, Science, and Technology

Core Research for Evolutional Science and Technology, Japan Science and Technology Agency

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/acs.jpcb.5b10061

Reference57 articles.

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

2. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers

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

4. Transition-state optimization on free energy surface: Toward solution chemical reaction ergodography

5. Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

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