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2023 Fiscal Year Final Research Report

Study of chiral recognition on polysaccharide derivatives using molecular simulation combined with data analysis method

Research Project

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Project/Area Number 21K05187
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 35020:Polymer materials-related
Research InstitutionUniversity of Miyazaki

Principal Investigator

Yui Toshifumi  宮崎大学, 工学部, 教授 (50230610)

Co-Investigator(Kenkyū-buntansha) 宇都 卓也  宮崎大学, 工学部, 准教授 (60749084)
Project Period (FY) 2021-04-01 – 2024-03-31
Keywordsキラル分離 / 多糖誘導体 / 分子シミュレーション / 操舵分子動力学計算法 / 分子力学パラメータ
Outline of Final Research Achievements

Analysis and separation of optical isomers are important in the development, synthesis and manufacturing of chiral chemical products such as pharmaceuticals. Chiral packing materials have been developed in which polysaccharide derivatives are coated on silica gel supports as chiral selectors, and in addition to chiral selectors based on cellulose derivatives, chiral columns using the amylose derivative amylose tris(3,5-dimethylphenylcarbamate) (ADMPC) as (3,5-dimethylphenylcarbamate) (ADMPC), an amylose derivative, as the stationary phase. In this study, we conducted a simulation study of chiral recognition and separation using ADMPC.

Free Research Field

高分子固体構造

Academic Significance and Societal Importance of the Research Achievements

本申請研究手段はキラル認識を多様な結合状態の集合と捉え、実際に発生する分離現象に可能な限り近づけたシミュレーションを目指す。特に、クロマトグラム分離ピークに対応する計算結果の「見える化」に成功した。本シミュレーション手段は汎用性が高く、計算対象ごとに計算手続きを再設計する必要が無。共通の計算手続きのもと、種々の多糖誘導体やキラル分子に対応可能である。1)複数のキラル分子に対して共通の計算手段より求めた体系的な計算結果が得られデータ駆動型解析と相性が良いこと、 2)将来、溶出パターンの予測や溶媒やカラ ム選択等に利用しうるHPLCキラル分離システム補助ソフトウェアの開発が期待される。

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Published: 2025-01-30  

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