Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme-Reference-Cited by-同舟云学术

Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme

Published:2015 Issue:40 Volume:17 Page:26955-26968
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Asada Toshio¹²³⁴⁵,Ando Kanta¹²³⁴⁵,Sakurai Koji¹²³⁴⁵,Koseki Shiro¹²³⁴⁵,Nagaoka Masataka⁶⁷⁸⁵⁹

Affiliation:

1. Department of Chemistry

2. Graduate School of Science

3. Osaka Prefecture University

4. Sakai 599-8531

5. Japan

6. Graduate School of Information Science

7. Nagoya University

8. Chikusa-ku

9. Elements Strategy Initiative for Catalysts and Batteries (ESICB)

Abstract

An efficient approach to evaluate free energy gradients within the QM/MM framework has been proposed to clarify reaction processes on the free energy surface.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04423E

Reference27 articles.

1. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition

2. QM/MM investigation of the degradation mechanism of the electron-transporting layer

3. Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

4. Ab Initio QM/MM Free Energy Simulations of Peptide Bond Formation in the Ribosome Support an Eight-Membered Ring Reaction Mechanism

5. Origin of the Transition State on the Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

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