一种用于耗散粒子动力学的可极化粗粒化水模型。

A polarizable coarse-grained water model for dissipative particle dynamics.

作者信息

Peter Emanuel K, Pivkin Igor V

机构信息

Institute of Computational Science, Faculty of Informatics, University of Lugano, Lugano, Switzerland.

出版信息

J Chem Phys. 2014 Oct 28;141(16):164506. doi: 10.1063/1.4899317.

DOI:10.1063/1.4899317

PMID:25362324

Abstract

We present a polarizable water model for the Dissipative Particle Dynamics (DPD) method. Employing long-range electrostatics and Drude oscillators, we calibrate the model using the compressibility and the dielectric constant of water. We validate the model by sampling the dielectric properties of solutions of sodium chloride at various concentrations. Additionally, we apply our model in equilibrium and electroporation simulations of a pure dipalmitoylphosphatidylcholine (DPPC) bilayer, a pure cholesterol domain and a mixed DPPC-cholesterol membrane in polarizable water. Finally, we simulate the transport of a short DNA segment through a DPPC bilayer driven by an external electric field. The new water model is suitable for the DPD simulations of systems where polarization effects play an essential role.

摘要

我们提出了一种用于耗散粒子动力学（DPD）方法的可极化水模型。利用长程静电作用和德鲁德振子，我们通过水的压缩性和介电常数对该模型进行校准。我们通过对不同浓度氯化钠溶液的介电性质进行采样来验证该模型。此外，我们将我们的模型应用于在可极化水中的纯二棕榈酰磷脂酰胆碱（DPPC）双层、纯胆固醇结构域和混合DPPC - 胆固醇膜的平衡和电穿孔模拟。最后，我们模拟了短DNA片段在外部电场驱动下通过DPPC双层的传输。这种新的水模型适用于极化效应起关键作用的系统的DPD模拟。