月別: 2021年7月

[Published online Journal of Computer Chemistry, Japan Vol.20, 10-13, by J-STAGE]
<Title:> 自己触媒反応機構によるアミノ酸熱重合物のカプセル形成
<Author(s):> 伊藤　俊介, 櫻沢　繁
<Corresponding author E-Mill:> sakura(at)fun.ac.jp
<Abstract:> アミノ酸熱重合物は数種のアミノ酸混合物を熱重合して得られる原始的な高分子である．アミノ酸熱重合物微小球は周囲の環境の変化に応じて外側にカプセルを形成するが，そのメカニズムは明らかになっていない．本研究 では，アミノ酸熱重合物の持つ自己触媒反応的な性質がカプセル形成の要因であるとの仮説を立て，ブラウン動 力学に自己触媒的なクラスター形成機構を組み込み，その検証を試みた．クラスター形成機構を組み込んだ場合， 高密度領域が形成されることが明らかになった．この結果は，高密度領域のクラスターがさらに成長してカプセ ル状の構造を形成することを示唆する．これによって，原始的な高分子であるアミノ酸熱重合物が，生命起源に 寄与したと考えられる物理的区画を形成する機能を持ち，それはアミノ酸熱重合物の自己触媒的会合過程に由来 することが明らかになった．
<Keywords:> Colloid, Self-Organizing System, Origin of life, Compartment Formation, Nonlinearity
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/1/20_2020-0027/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.19, A21-A24, by J-STAGE]
<Title:> 種々の科学データにおける機械学習を用いた分析の試み
<Author(s):> 奥脇　弘次, 増田　淳希, 柿沼　紗也果, 谷川　貴一, 水野　寛哉, 満野　仁美, 伊藤　雅仁, 藤方　玲衣, 望月　祐志
<Corresponding author E-Mill:> okuwaki(at)rikkyo.ac.jp
<Abstract:> In recent years, there has been progress in the development of machine learning and deep learning technologies in various fields, and a number of software packages have been released that can be implemented. Our research group has attempted to establish analysis methods using machine learning for various scientific data. In this paper, we will report on further developments such as prediction of lipophilicity of molecules, analysis of psalms data using natural language processing, and similarity calculation system of spectrum data.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0018/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.19, 175-177, by J-STAGE]
<Title:> 珍しい塩基触媒による不斉Diels-Alder合成反応のMOシミュレーション解析
<Author(s):> 染川　賢一, 上田　岳彦, 吉留　俊史, 石川　岳志, 錦織　寿
<Corresponding author E-Mill:> somekw(at)voice.ocn.ne.jp
<Abstract:> The reaction process and steric situations of novel basic and chiral catalyst Diels-Alder reactions by Kagan et al. were speculated by IRC of PM7 simulation for the three molecules reactions clearly. The addition reactions of enolic dienes (1) with dienophiles (2) by amines (3) such as (S)-(+)-prolinol / (R)-(-)-prolinol proceeded via lower energy reaction complexes (RC) and transition states (TS) of two steps. The steric shapes by IRC (Figure 2 6) showed the clear interactions between the reaction points, and of OH with amine moieties in the 1 3, 1 3 2 and TS complexes, to give high stereoselective adducts. IRC of some reactions also guesses right the Michael reaction selectivity. The handy PM7 simulation is recommended for usual chemical growth.
<Keywords:> MOPAC2016-PM7, Diels-Alder reaction, Chiral and basic catalyst, Transition state, MO simulation, Reaction complex, IRC
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0011/_article/-char/ja/