Many biomolecular systems such as cell membranes and actin filaments are organized as complex and dynamic mesoscopic structures. However, underlying this fascinating degree of organization are molecular-scale features such as protein structural elements and/or local chemistry (e.g., protonation equilibria and nucleotide hydrolysis) that can greatly affect the mesoscopic behavior. Multiscale simulation can help to reveal these molecular features along with their coupling to the mesoscale behavior. Such results will be presented in this talk for the membrane remodeling by linear aggregates of proteins on membrane surfaces as well as the causes and effects of ATP hydrolysis in actin biopolymers. The lessons learned from these multiscale simulations can also help to guide in the development of novel soft materials and to predict their mesoscopic behavior via systematic coarse-graining of the molecular-scale interactions.

Molecular features that modulate mesoscale, biomolecular phenomena revealed through multiscale simulation

251st National Meeting (2016)

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