Physics Dept Seminar (ROOM CHANGED)

November 4, Monday

Understand the spatial regulation of cell signaling by multiscale simulations

Prof. Yinghao Wu

Albert Einstein College of Medicine

(Biophysics, Host: Dias)

Time: 11:45 am - 12:45 pm with 11:30 am teatime

**ROOM: Marjorie Perry Theatre, Wellness & Events Center (1st Floor)

Cell signaling is the process by which a cell responds to stimuli from external environments through a series of actions. It plays fundamental roles in regulating many physiological activities, such as immune responses and neural synapse formation. During signaling, the molecular components are not randomly mixed in cells but spatially organized into distinctive patterns through their interactions. However, because these spatial organizations are transiently formed in cells, they are highly challenging to detect by current experimental and computational techniques. We tackle this challenge with a multiscale simulation framework. The framework is based on DREAMER, a mesoscale model developed by our lab for simulating the dynamics of multidomain proteins with flexible linkers. DREAMER is further integrated with all-atom molecular dynamics simulations and machine-learning-based approaches for predicting protein-protein binding properties. Our multiscale modeling method has been applied to a variety of biomolecular systems along different steps of cell signaling, including the ligand-induced clustering of membrane receptors on cell surfaces and the formation of membraneless organelles through liquid-liquid phase separation. In summary, we show that our method can provide new insights to the molecular mechanism of cell signaling by bridging the gaps between various computational methods and compensating for the limitations of different experimental techniques. Moreover, the method is highly transferable to any biomolecular system.