月別: 2025年3月

[Published online Journal of Computer Chemistry, Japan Vol.23, 105-114, by J-STAGE]
<Title:> FMO法の相互作用情報を用いた相分離シミュレーションとの連携
<Author(s):> 奥脇　弘次, 土居　英男, 小沢　拓, 望月　祐志
<Corresponding author E-Mill:> okuwaki(at)rikkyo.ac.jp
<Abstract:> Recent efforts have focused on utilizing molecular interaction data from FMO calculations for phase separation simulations in materials design. Accurate prediction of phase separation, which is closely related to molecular affinity, has long been a challenge due to difficulties in calculating accurate interaction parameters. We have developed a framework for estimating effective interaction parameters between coarse-grained components using FMO calculations. In addition, a simulation scheme called FMO-DPD, which applies these parameters to dissipative particle dynamics (DPD) simulations, has demonstrated its effectiveness in various systems. These developments are discussed in this paper.
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<URL:> https://www.jstage.jst.go.jp/article/jccj/23/4/23_2024-0029/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.23, 115-125, by J-STAGE]
<Title:> 分子動力学法とFMO法を用いた非晶質固体分散体の吸湿安定性解析
<Author(s):> 松本　穂香, 奥脇　弘次, 東　顕二郎, 古石　誉之, 福澤　薫, 米持　悦生
<Corresponding author E-Mill:> okuwaki.koji(at)jsol.co.jp
<Abstract:> While Amorphous solid dispersion is an effective method for improving the solubility of pharmaceutical formulations, it presents stability challenges, as moisture absorption can accelerate crystallization. In this study, we employed a model system using four drug molecules (Droperidol, Nifedipine, Indomethacin, Ketoprofen) and the carrier polymer Polyvinylpyrrolidone, where molecular distribution was simulated using MD methods, and interaction energies were calculated using the FMO method. We analyzed the changes in interaction energies due to moisture absorption, clarifying the differences in crystallization tendencies and stability of the drugs.
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<URL:> https://www.jstage.jst.go.jp/article/jccj/23/4/23_2024-0031/_article/-char/ja/