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)
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- 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)
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- 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)
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- OZAWA Taku
- JSOL Corporation (2-5-24 Harumi, Chuo-ku, Tokyo 104-0053, Japan)
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- YASUOKA Kenji
- Department of Mechanical Engineering, Keio University (3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522 Japan)
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- 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)
Bibliographic Information
- Other Title
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- FMO計算-粗視化シミュレーション連携手法の開発と応用
Description
<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>
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 17 (3), 144-146, 2018
Society of Computer Chemistry, Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390564238037360768
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- NII Article ID
- 130007501035
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- ISSN
- 13473824
- 13471767
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed