Dr. Papoian received his Ph.D. at Cornell University, working with Dr. Roald Hoffmann, a Nobel Laureate in Chemistry, followed by postdoctoral work with Drs. Michael Klein and Peter Wolynes.

One of the key unsolved problems in modern science is to formulate comprehensive computational modeling of cells of higher organisms that is based on microscopic molecular principles of chemistry and physics. Towards addressing this problem, we have developed a unique reactive mechanochemical force-field and software, called MEDYAN (Mechanochemical Dynamics of Active Networks: http://medyan.org). MEDYAN deeply integrates chemical dynamics, molecular transport and complex mechanical deformations of subcellular building blocks. In this talk, Dr. Papoyan will outline the recent progress in simulating multi-micron scale cytosolic/cytoskeletal dynamics at 1000 seconds timescale, and also highlight the outstanding challenges in bringing about the capability for routine molecular modeling of eukaryotic cells. Dr. Papoyan will also report on MEDYAN’s applications, in particular, on quantifying entropy production in cytoskeletal dynamics. Using the latter analysis, we found that simulation trajectories of entropy production provide deep insights into structural evolution and self-organization of cytoskeletal networks, suggesting earthquake-like processes of gradual stress accumulation followed by sudden rupture and subsequent mechanochemical remodeling of the network. Machine learning, based on network topological descriptors, allowed us to connect the above mentioned complex processes with a few essential features of cytoskeletal networks.