TY - JOUR
T1 - Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane
AU - Doi, Hideo
AU - Okuwaki, Koji
AU - Mochizuki, Yuji
AU - Mochizuki, Yuji
AU - Ozawa, Taku
AU - Yasuoka, Kenji
N1 - Funding Information:
This work was supported in part by Ministry of Education, Culture, Sports, Science and Technology (MEXT) as a social and scientific priority issue #6 (Accelerated Development of Innovative Clean Energy Systems) to be tackled by using post-K computer. HD and YM were grateful to anonymous reviewers who provided useful suggestions in revising the manuscript. Finally, the authors would thank Dr. Yuto Komeiji for fruitful comments on the manuscript.
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.
AB - In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.
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U2 - 10.1016/j.cplett.2017.07.032
DO - 10.1016/j.cplett.2017.07.032
M3 - Article
AN - SCOPUS:85024113170
SN - 0009-2614
VL - 684
SP - 427
EP - 432
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -