A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex-Reference-Cited by-同舟云学术

A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex

Published:2024-06-01 Issue:6 Volume:53 Page:
ISSN:0366-7022
Container-title:Chemistry Letters
language:en
Short-container-title:

Author:

Ichikawa Yudai¹,Sugiyama Kanami¹,Higashi Masahiro²,Hiraoka Shuichi³,Sato Hirofumi¹⁴^ORCID

Affiliation:

1. Graduate School of Engineering, Kyoto University , Kyoto, 615-8510 , Japan

2. Graduate School of Informatics, Nagoya University , Nagoya, 464-8601 , Japan

3. Graduate School of Arts and Sciences, The University of Tokyo , Tokyo, 153-8902 , Japan

4. Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto, 606-8103 , Japan

Abstract

Abstract We propose a coarse-grained analysis to understand coordination self-assembly. The developed model reduced the system into the assembling components that interact mainly electrostatically. The modeled energies sufficiently reproduced the energy changes to produce a caged di-nuclear palladium complex obtained by the density functional theory. The model made it possible to clarify the physicochemical background of the assembly process.

Funder

JSPS

MEXT

Publisher

Oxford University Press (OUP)

Link

https://academic.oup.com/chemlett/article-pdf/53/6/upae099/58334524/upae099.pdf

Reference27 articles.

1. Coarse-Grained Protein Models and Their Applications

2. CafeMol: A Coarse-Grained Biomolecular Simulator for Simulating Proteins at Work

3. Capturing the essence of folding and functions of biomolecules using coarse-grained models

4. Theoretical approaches for dynamical ordering of biomolecular systems

5. The energy landscape as a unifying theme in molecular science