A polarizable coarse-grained water model for dissipative particle dynamics

被引：24

作者：

Peter, Emanuel K. ^{[1
]}

Pivkin, Igor V. ^{[1
,2
]}

机构：

[1] Univ Lugano, Fac Informat, Inst Computat Sci, Lugano, Switzerland

[2] Swiss Inst Bioinformat, Lausanne, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 16期

基金：

瑞士国家科学基金会;

关键词：

CLASSICAL DRUDE OSCILLATORS; INDUCED DNA TRANSFECTION; MOLECULAR-DYNAMICS; LIPID-MEMBRANES; FORCE-FIELDS; COMPUTER-SIMULATION; CHOLESTEROL; BILAYERS; ELECTROPORATION; CURVATURE;

D O I：

10.1063/1.4899317

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2014 AIP Publishing LLC.

引用

页数：10

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