Connecting Atomic Structures with Continuum Mechanics in Cytoskeletal Polymers

The mechanics of the cytoskeleton, namely actin filaments and microtubules, are key to many of their cellular functions. These polymers have been extensively studied using a wide range of biophysical techniques, and we have sought to connect the dynamics we observe in all-atom molecular dynamics simulations with continuum mechanics properties. We have developed coarse-graining techniques that allow us calculate mechanical properties of these polymers using a simple mesoscopic description. Our findings match very well with experimental measurements and allow us to probe how the atomic level effects of small molecules and/or point mutations manifest themselves at the level of the polymer.