Theory of mechanochemical phenomena in molecular and bio-molecular systems

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Dmitrii E. Makarov is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop and employ computer simulations and theory to study the coupling between mechanical and chemical phenomena in biological and synthetic molecular systems. The research focuses on rational design of novel mechano-sensitive molecular systems, characterization of multidimensional free energy landscapes of mechanically stressed biomolecules, and theory of dissipative phenomena in proteins. The award is cofunded by the Condensed Matter and Materials Theory program in the Division of Materials Research.This research advances our understanding of the interplay between mechanical and chemical forces in living organisms, which accounts for structural integrity of tissues and bone, enables organisms' defense against various diseases and lies at the heart of many vital biological phenomena. It may further impact bottom-up design of novel polymeric and bio-polymeric materials with unique mechanical properties.