Development and Application of FMO Calculation − DPD Simulation Conbination Scheme
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 co...
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| Veröffentlicht in: | Journal of Computer Chemistry, Japan Japan, 2018, Vol.17(3), pp.144-146 |
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| Sprache: | eng ; jpn |
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| container_issue | 3 |
| container_start_page | 144 |
| container_title | Journal of Computer Chemistry, Japan |
| container_volume | 17 |
| creator | OKUWAKI, Koji DOI, Hideo MOCHIZUKI, Yuji OZAWA, Taku YASUOKA, Kenji FUKUZAWA, Kaori |
| description | 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. |
| doi_str_mv | 10.2477/jccj.2018-0020 |
| format | Article |
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| ispartof | Journal of Computer Chemistry, Japan, 2018, Vol.17(3), pp.144-146 |
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| language | eng ; jpn |
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| source | J-STAGE Free; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; Free Full-Text Journals in Chemistry |
| subjects | Computer simulation FMO-DPD Simulation Fragment Molecular Orbital Method Functional materials Lipid Membrane Lipids Molecular orbitals Polymer Electrolyte Membrane |
| title | Development and Application of FMO Calculation − DPD Simulation Conbination Scheme |
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