Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins-Reference-Cited by-同舟云学术

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Published:2024 Issue:13 Volume:26 Page:9906-9914
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Otaki Hiroki¹^ORCID,Ishiuchi Shun-ichi²^ORCID,Fujii Masaaki³^ORCID,Sugita Yuji⁴⁵⁶^ORCID,Yagi Kiyoshi⁴^ORCID

Affiliation:

1. Center for Bioinformatics and Molecular Medicine, Graduate School of Biomedical Sciences, Nagasaki University, 1-14 Bunkyo, Nagasaki, Nagasaki 852-8521, Japan

2. Department of Chemistry, School of Science, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan

3. School of Life Science and Technology, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan

4. Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan

5. Computational Biophysics Research Team, RIKEN Center for Computational Science, 7-1-26 Minatojima-Minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

6. Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, 1-6-5 Minatojima-Minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

Abstract

A similarity score of vibrational spectra is proposed to reveal the structures of two conformers of a pentapeptide, acetyl-SIVSF-N-methylamide. One of the conformers is found to be 25 kJ mol−1 less stable than the most stable one.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00064A

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