月別: 2021年4月

[Published online Journal of Computer Chemistry, Japan Vol.19, 136-138, by J-STAGE]
<Title:> ミクロ相分離構造の最大連結成分と自由エネルギー
<Author(s):> 川口　裕靖, 伊藤　真利子, 山中　貞人, 青柳　岳司, 大西　立顕
<Corresponding author E-Mill:> 20vr029p(at)rikkyo.ac.jp
<Abstract:> In this study, we attempted to quantify the shape of various metastable structures of microphase separation of ABA triblock copolymers that can be observed in a computer simulation. For the quantification, we focused on the domains where the volume fraction of B (or A) is greater than a preset threshold, and defined a measure that indicates how the size of the largest connected component of such domains decreases as the threshold increases. The value of the measure was strongly correlated with the free energy of the metastable structures.
<Keywords:> Block copolymers, Microphase separation, Largest connected component, Metastable structures, Free energy
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0001/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.19, 142-145, by J-STAGE]
<Title:> FMOプログラムABINIT-MPの整備状況2020
<Author(s):> 望月　祐志, 坂倉　耕太, 渡邊　啓正, 奥脇　弘次, 加藤　幸一郎, 渡辺　尚貴, 沖山　佳生, 福澤　薫, 中野　達也
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations. In this report, improvements in the latest release Ver. 1 Rev. 22 and demonstrative applications on the Fugaku and ITO supercomputers are summarized.
<Keywords:> Fragment molecular orbital, FMO, ABINIT-MP, Supercomputer
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0015/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.19, 149-150, by J-STAGE]
<Title:> アミノ酸間相互作用ポテンシャルにおける光学異性体の影響
<Author(s):> 寺島　千絵子, 谷田　義明, 佐藤　博之
<Corresponding author E-Mill:> c.terashima(at)jp.fujitsu.com
<Abstract:> In order to accelerate the conformational search of peptides, a coarse-grained model in which amino acid residues were treated with an amino acid pair interaction potential was investigated. To treat both natural and artificial types of amino acids and staples, new interaction potentials were developed by umbrella sampling. For the new potential, the effect of optical isomer was investigated with the threonine potential. As a result, the potential of allo-threonine was different from that of L-threonine.
<Keywords:> amino-acid, Peptide, Coarse-grained model, Interaction potential, Molecular dynamics
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0006/_article/-char/ja/