Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes-Reference-Cited by-同舟云学术

Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes

Published:2013-06-05 Issue:6 Volume:42 Page:598-600
ISSN:0366-7022
Container-title:Chemistry Letters
language:en
Short-container-title:Chem. Lett.

Author:

Miyamoto Hidenori¹²,Aida Misako¹²

Affiliation:

1. Center for Quantum Life Sciences (QuLiS), Hiroshima University

2. Department of Chemistry, Graduate School of Science, Hiroshima University

Publisher

The Chemical Society of Japan

Subject

General Chemistry

Link

http://www.journal.csj.jp/doi/pdf/10.1246/cl.130126

Reference17 articles.

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

2. Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

3. Solvent effects on glycine II. Water-assisted tautomerization

4. 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

5. Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

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3. Helmholtz Energy Change between Neutral and Zwitterionic Forms of Glycine in Aqueous Solution Using Ab Initio Expanded QM/MM-MC with QM Solvent;Chemistry Letters;2013-09-05