Garegin A. Papoian of the University of Maryland, College Park is supported by an award from the Chemical Theory, Models and Computational Methods program, the Computational and Data-Enabled Science and Engineering program (CDS&E) and the Division of Advanced Cyberinfrastructure to develop advanced algorithms and software for computational modeling of "active matter" in biological and artificial systems. The Papoian research group focuses their attention on molecular motors. Commonly encountered matter in the natural world, such as gases, liquids and solids, are governed by random molecular collisions resulting from the surrounding thermal environment. However, in biological and artificial systems, molecular motors may generate directional forces, producing so-called active matter, with complex chemical and physical behaviors. One prominent example of an active matter is the actin cytoskeleton inside cells of higher organisms. The corresponding cytoskeletal chemistry and dynamics are responsible for cellular motility, shape and mechano-sensing. The Papoian laboratory applies their computational approaches to shed light on the principles of self-organization in active matter, to uncover the not-yet-well-understood interplay between the chemical and mechanical processes. The software and conceptual insights resulting from this research will lead to deeper understanding of the mechano-biology of cells and artificial active matter systems.
Understanding active matter is one of the profound challenges of modern science. A prominent active matter system, the cytoskeleton of a eukaryotic cell, largely consists of actin networks, controlled spatially and temporally by an intricate web of signaling and regulatory proteins. The resulting couplings among the chemical, mechanical and transport processes give rise to emergent collective behavior, including cell migration and cellular mechano-sensing. Dr. Papoian's laboratory develops advanced algorithms and software for computational modeling of the actin-based cytoskeletons containing molecular motors, called myosins. They build upon the reaction-diffusion algorithms previously developed by Dr. Papoian's group by adding innovative mechanical models of the actin cytoskeleton. Their calculations significantly advance our current understanding of the principles governing actin network self-assembly and dynamics in both artificially reconstituted systems and living cells. In addition, newly developed computational algorithms impact many research areas beyond the actin cytoskeleton field, such as helping to better understand and model active gels. The simulation software will be freely disseminated on-line and also used in educational and outreach activities.
