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Seminars and Colloquia


Multiscale simulation of biomolecules: Understanding emergence of biological functions from the interaction of molecules 
Thu, Jul 02, 2020,   04:00 PM to 05:00 PM at WEBINAR

Sumantra Sarkar
Los Alamos National Laboratory

<span style="\\&quot;text-align:" start;\\"="">Biological systems, such as cells in our body, display a rich array of behaviors, such as growth, proliferation, migration, and responding to external stimuli, which give them their lifelike qualities. A cell is made up mainly of biomolecules, such as the nucleic acids, proteins, lipids, and sugars. The major success of molecular biology has been to explain some of these biological behaviors in terms of the individual chemical properties and activities of these biomolecules. However, as we now understand, most biological behaviors emerge not from the activity of a handful of molecules, but from the collective interactions and reactions of thousands of molecules. Therefore, the holy grail of modern molecular biology and biophysics is to identify and understand how macroscopic biological behavior emerges from the microscopic interactions of these molecules. The key challenge to such an effort is that biological interactions occur over broad spatiotemporal scales. Traditional simulation or experimental techniques by themselves are inadequate to investigate these questions, because they were designed to explore events in narrow spatiotemporal scales. In this talk, I shall describe a novel theoretical technique, called the Green’s Function Reaction Dynamics that allows us to bridge the spatiotemporal scales between microscopic interactions and macroscopic behavior. Using this tool, I shall demonstrate (A) how dynamics at microscopic spatiotemporal scales influences macroscopic behavior, (B) how diffusion in 2D leads to concentration dependent reaction rates, and (C) how concentration dependent reaction rates influence biological functions. These results have a significant impact on our present understanding of biological phenomena and will open up new vistas in the study of reaction-diffusion systems.