OrganL: Dynamic triangulation of biomembranes using curved elements

Area of Science:

• Computational Biophysics
• Materials Science
• Biomolecular Simulation

Background:

• Simulating biomembranes requires methods that can accurately represent complex, arbitrary shapes.
• Existing dynamically triangulated surface (DTS) algorithms often lack detailed surface descriptions or computational efficiency.

Purpose of the Study:

• To develop a novel, flexible, and computationally efficient method for simulating biomembranes of arbitrary shapes.
• To provide a local, quasi-tangent-continuous surface description for enhanced simulation accuracy.
• To support complex biomembrane phenomena such as inhomogeneous lipid distributions and protein interactions.

Main Methods:

• Utilized generalized curved Nagata triangles (up to cubic order) for local, iterative-free surface interpolation.
• Developed a parallelized Monte Carlo implementation for efficient simulations.
• Incorporated support for various restraints, constraints, and inhomogeneous lipid distributions.

Main Results:

• The method achieves approximate tangent continuity locally, enabling detailed surface representation.
• Validated numerical accuracy and reproduced known Helfrich solutions for rotational symmetric shapes.
• Demonstrated applications in curvature-driven demixing and modeling protein effects on membranes.

Conclusions:

• The new simulation method offers enhanced flexibility and accuracy for arbitrary biomembrane shapes.
• The OrganL implementation is freely available, facilitating further research in biomembrane dynamics and behavior.
• This approach supports complex lipid distributions and interactions, advancing the study of membrane physics.