Structural mechanics of microtubules at the mesoscale computed from an atomistic approach

We have developed a method to calculate the mechanical properties of microtubules at the mesoscale in a way that accounts for atomistic structure. The struture and potentials for course-grained elastic network models are obtained from analysis of molecular dynamics under periodic boundary conditions. An innovative, scalable approach to calculating normal modes for microtubules up to microns in length is implemented. Mechanical properties such as bending stiffness are calculated from the normal modes. The sensitivity of these properties to microtubule length, nano-scale conformational/structural changes, and post-translational modifications (e.g. K40 acetylation) are studied.