Lecture
L(SB)2 Seminar: Evolutionary Molecular Dynamics: Uncovering and Controlling Biomolecular Mechanisms
- Date
- Thursday 10 April 2025
- Time
- Location
-
Gorlaeus Building
Einsteinweg 55
2333 CC Leiden - Room
- BE.0.18
Abstract
Biomolecular research is primarily concerned with investigating how peptides and proteins perform specific functions, particularly those related to disease. The conventional approach relies on gaining an understanding of the molecular mechanisms underlying these functionalities because it is generally believed that understanding a mechanism is essential to controlling its function, which remains the ultimate goal.
A novel approach emerges from physics-based inverse design. In contrast to traditional approaches that aim to test existing hypotheses concerning biomolecular processes, this innovative strategy seeks to autonomously identify desired functionality by mimicking natural evolution in biomolecular simulations. This strategy offers a unique perspective on the individual molecular components and thermodynamic driving forces that underpin specific biological functions.
We propose a novel method, Evolutionary Molecular Dynamics (Evo-MD) simulations, which integrates evolutionary algorithms with molecular dynamics simulations. This method enables the optimization of biomolecules for emergent and dynamical properties, such as membrane curvature, lipid composition, membrane phases, and protein-fluid phases, which remain challenging to study using structure-based approaches.
The L(SB)2 seminars is a new seminar series that aims to bring together all researchers in Leiden that are interested in biophysics and structural biology. L(SB)2, the Leiden Seminars in Biophysics and Structural Biology, takes place monthly and combines presentations of talented PhD students from Leiden University with talks of PIs from other Dutch or international universities. We hope to see many of you there!