[Published online Journal of Computer Chemistry, Japan Vol.20, 92-93, by J-STAGE]
<Title:> FMO結晶エネルギーを用いた結晶構造予測の高精度化
<Author(s):> 内海 洋平, 梅田 大貴, 奥脇 弘次, 小畑 繁昭, 中山 尚史, 後藤 仁志, 古石 誉之, 福澤 薫, 米持 悦生
<Corresponding author E-Mill:> k-fukuzawa(at)hoshi.ac.jp
<Abstract:> The aim of this study is to improve the accuracy of crystal structure prediction for Target XXIII, which was the target of the 6th Crystal Structure Prediction Blind Test (CSP6), by using the fragment molecular orbital (FMO) method. The intermolecular interaction analysis revealed that the dispersion interaction is stronger than the electrostatic interaction in all crystal polymorphs. In our method, the three correct structures included in the predicted structures were located within the top five. Furthermore, it was possible to evaluate the stability of polymorphs by the difference of intramolecular hydrogen bonds.
<Keywords:> Polymorphism, Crystal structure prediction, CONFLEX, Fragment molecular orbital method, ABINI-MP
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0041/_article/-char/ja/
<Title:> FMO結晶エネルギーを用いた結晶構造予測の高精度化
<Author(s):> 内海 洋平, 梅田 大貴, 奥脇 弘次, 小畑 繁昭, 中山 尚史, 後藤 仁志, 古石 誉之, 福澤 薫, 米持 悦生
<Corresponding author E-Mill:> k-fukuzawa(at)hoshi.ac.jp
<Abstract:> The aim of this study is to improve the accuracy of crystal structure prediction for Target XXIII, which was the target of the 6th Crystal Structure Prediction Blind Test (CSP6), by using the fragment molecular orbital (FMO) method. The intermolecular interaction analysis revealed that the dispersion interaction is stronger than the electrostatic interaction in all crystal polymorphs. In our method, the three correct structures included in the predicted structures were located within the top five. Furthermore, it was possible to evaluate the stability of polymorphs by the difference of intramolecular hydrogen bonds.
<Keywords:> Polymorphism, Crystal structure prediction, CONFLEX, Fragment molecular orbital method, ABINI-MP
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0041/_article/-char/ja/
