Date: 14 April 2026

Time: 15:00 CET

Registration

Abstract

Biological membranes exhibit intricate, large-scale dynamical architectures that are intimately coupled to cellular function, and abnormal membrane organization is implicated in many diseases. These structures arise from collective molecular interactions. Although these interactions can be described using molecular dynamics simulations, the spatiotemporal scales required to capture membrane organization at cellular and subcellular scale remain beyond the practical reach of such approaches. Meanwhile, rapid advances in experimental techniques now provide unprecedented structural and dynamical detail. Three-dimensional electron microscopy enables visualization of membrane ultrastructure at near-molecular resolution, while super-resolution microscopy reveals membrane dynamics and organization in living cells. These developments create a growing need for computational frameworks capable of bridging molecular detail with mesoscale and cellular-scale phenomena. To address this challenge, I propose integrating mesoscale membrane models into a multiscale simulation framework for biomembranes through systematic mapping and backmapping schemes, enabling the transfer of structural and dynamical information across scales.

In this talk, I will first present a few representative cases demonstrating how large-scale membrane morphology and dynamics regulate molecular-scale processes. I will then introduce a mesoscale simulation framework implemented in the FreeDTS software package and describe its integration into a multiscale modeling pipeline through the TS2CG backmapping scheme. Finally, I will present our recent advances in data-driven mesoscale membrane modeling using the Helfrich Monte Carlo Flexible Fitting (HMFF) approach. This method enables the biasing of membrane simulations using high-resolution structural data from three-dimensional electron microscopy, allowing the generation of statistically meaningful ensembles of membrane morphologies. Together, FreeDTS, HMFF, TS2CG, and conventional molecular dynamics engines constitute a unified multiscale framework that enables simulations of biomembranes across scales.

Presenters

Weria Pezeshkian

Weria Pezeshkian has a master’s degree in condensed matter physics and a PhD in molecular biophysics. Currently, he is a group leader at the Niels Bohr Institute, University of Copenhagen. His group develops and applies multiscale computer simulation methods to explore cellular forms.

LinkedIn: @weria-pezeshkian-22015a51

Bluesky: @weria-lab.bsky.social