A polarizable coarse-grained water model for dissipative particle dynamics

Area of Science:

• Computational chemistry
• Molecular dynamics
• Soft matter physics

Background:

• Dissipative Particle Dynamics (DPD) is a coarse-grained simulation method.
• Accurate modeling of water polarization is crucial for many chemical and biological systems.
• Existing DPD water models often neglect polarizability, limiting their applicability.

Purpose of the Study:

• To develop and validate a polarizable water model for DPD simulations.
• To incorporate long-range electrostatics and Drude oscillators into the DPD framework.
• To assess the model's performance in various aqueous and membrane systems.

Main Methods:

• Development of a polarizable water model using Drude oscillators and long-range electrostatics.
• Calibration against experimental compressibility and dielectric constant of water.
• Validation using dielectric properties of sodium chloride solutions.
• Application in equilibrium and electroporation simulations of lipid bilayers and cholesterol membranes.
• Simulation of DNA transport through a lipid bilayer under an electric field.

Main Results:

• The polarizable water model was successfully developed and calibrated.
• The model accurately reproduced the dielectric properties of water and salt solutions.
• Simulations of DPPC and cholesterol membranes in polarizable water were performed.
• Electroporation and DNA transport through membranes were simulated.

Conclusions:

• The new polarizable water model is suitable for DPD simulations.
• The model effectively captures polarization effects crucial for complex systems.
• This advancement enables more accurate simulations of biological membranes and molecular transport.