Enabling Atomistic Modeling and Simulation of Complex Curved Cellular Membranes with xMAS Builder.

ABSTRACT: As more powerful high performance computing resources are becoming available, there is a new opportunity to bring the unique capabilities of molecular dynamics (MD) simulations to cell-scale systems. Membranes are ubiquitous within cells and are responsible for a diverse set of essential biological functions, but building atomistic models of cell-scale membranes for MD simulations is immensely challenging because of their vast sizes, complex geometries, and complex compositions. To meet this challenge, we have developed xMAS Builder (Experimentally-Derived Membranes of Arbitrary Shape Builder), which is designed to take experimental lipidomics and structural (e.g., electron microscopy and tomography) data as input and use them to build MD-ready models of cellula

SUBMITTER: Trebesch N 

PROVIDER: S-EPMC11761631 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature