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Karpiński, Karol, 2026, "Lipid Membrane Simlulation Water Behaviour Data", https://doi.org/10.18150/AEDAJ8, RepOD, V1
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Lipid Membrane Simulation Water Behaviour Data
This repository contains molecular dynamics simulation data and analysis results focusing on the behavior and mobility of water molecules at the interface of lipid membranes. The research emphasizes the dynamic nature of these systems, capturing the movement of the hydration layer in complex environments involving nanotubes.
Scientific Context
The data explores the interaction between water and lipid bilayers composed of DPPC, DSPC, and DSPS. A key feature of these simulations is the presence of nanotubes piercing through the lipid bilayer:
Graphite: Representing a carbon nanotube (CNT).
Silica: Representing a silicon dioxide (SiO₂) quartz nanotube.
The research shifts focus from static models to the dynamic properties of water molecules, particularly how their mobility is influenced by the membrane surface and the presence of these nanostructures. These simulations provide insights into the time-dependent behavior of water, which is critical for understanding biological transport and designing biomimetic materials.
Lipid Bilayers, LAMMPS, simulation, Mean Square Displacement, Time-averaged MSD, Computer Simulations, Nanotubes, Water Dynamics, Biophysics
CC BY - Creative Commons Attribution 4.0
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