[Published online Journal of Computer Chemistry, Japan Vol.21, 118-122, by J-STAGE]
<Title:> 中分子の膜透過性に対する計算手法の検討
<Author(s):> 高橋 輝行, Hengphasatporn Kowit, 原田 隆平, 重田 育照
<Abstract:> We used computational methods to predict the cell membrane permeability of a medium molecular drug, Bottromycin A2. We compared the three calculation methods, electronic structure calculation, molecular dynamics (MD) simulation, and empirical method, and examined which method was the best. As a result, we found that the first one is the best method among three methods treated, and that a prediction with high accuracy can be expected by increasing the number of experimental data.
<Keywords:> Membrane permeability, Medium Molecular Drug, Bottromycin A2, Cyclic Peptide, LogP
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0007/_article/-char/ja/
<Title:> 中分子の膜透過性に対する計算手法の検討
<Author(s):> 高橋 輝行, Hengphasatporn Kowit, 原田 隆平, 重田 育照
<Abstract:> We used computational methods to predict the cell membrane permeability of a medium molecular drug, Bottromycin A2. We compared the three calculation methods, electronic structure calculation, molecular dynamics (MD) simulation, and empirical method, and examined which method was the best. As a result, we found that the first one is the best method among three methods treated, and that a prediction with high accuracy can be expected by increasing the number of experimental data.
<Keywords:> Membrane permeability, Medium Molecular Drug, Bottromycin A2, Cyclic Peptide, LogP
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0007/_article/-char/ja/
