Development and Application of FMO Calculation − DPD Simulation Conbination Scheme

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
Hauptverfasser: OKUWAKI, Koji, DOI, Hideo, MOCHIZUKI, Yuji, OZAWA, Taku, YASUOKA, Kenji, FUKUZAWA, Kaori
Format: Artikel
Sprache:eng ; jpn
Schlagworte:
Computer simulation
FMO-DPD Simulation
Fragment Molecular Orbital Method
Functional materials
Lipid Membrane
Lipids
Molecular orbitals
Polymer Electrolyte Membrane
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Zusammenfassung: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.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2018-0020