速報
中分子の膜透過性に対する計算手法の検討
2022 年 21 巻 4 号 p. 118-122
詳細
2022 年 21 巻 4 号 p. 118-122
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.
