Development and Application of FMO Calculation − DPD Simulation Conbination Scheme

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  • OKUWAKI Koji
    Department of Chemistry, Rikkyo University (3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan)
  • DOI Hideo
    Institute of Industrial Science, The University of Tokyo (4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan) Present address: Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST)
  • MOCHIZUKI Yuji
    Department of Chemistry, Rikkyo University (3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan) Institute of Industrial Science, The University of Tokyo (4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan)
  • OZAWA Taku
    JSOL Corporation (2-5-24 Harumi, Chuo-ku, Tokyo 104-0053, Japan)
  • YASUOKA Kenji
    Department of Mechanical Engineering, Keio University (3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522 Japan)
  • FUKUZAWA Kaori
    Institute of Industrial Science, The University of Tokyo (4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan) School of Pharmacy and Pharmaceutical Sciences, Hoshi University (2-4-41 Ebara, Shinagawa, Tokyo, 142-8501, Japan)

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Other Title
  • FMO計算-粗視化シミュレーション連携手法の開発と応用

Abstract

<p>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.</p>

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