速報
FMO計算-粗視化シミュレーション連携手法の開発と応用
キーワード:
FMO-DPD Simulation,
Fragment Molecular Orbital Method,
Polymer Electrolyte Membrane,
Lipid Membrane
2018 年 17 巻 3 号 p. 144-146
詳細
2018 年 17 巻 3 号 p. 144-146
We have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations in order to predict the structure of functional materials. FMO-DPD simulations for polymer electrolyte membrane, lipid membrane, and protein model were conducted using in-house automatic parameter determination software.
