Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

摘要

In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called chi parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the chi 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 chi 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. (C) 2017 Elsevier B.V. All rights reserved.