title: Microtubule elasticity: connecting all-atom simulations with continuum mechanics.
abstract: The mechanical properties of microtubules have been extensively studied using a wide range of biophysical techniques, seeking to understand the mechanics of these cylindrical polymers. Here we develop a method for connecting all-atom molecular dynamics simulations with continuum mechanics and show how this can be applied to understand microtubule mechanics. Our coarse-graining technique applied to the microscopic simulation system yields consistent predictions for the Young's modulus and persistence length of microtubules, while clearly demonstrating how binding of the drug Taxol decreases the stiffness of microtubules. The techniques we develop should be widely applicable to other macromolecular systems.
authors.affiliation: Department of Biomedical Engineering and Center for Computational Medicine and Bioinformatics, University of Michigan, Ann Arbor, Michigan 48109, USA. dsept@umich.edu
authors.forename: David
authors.initials: D
authors.lastname: Sept
authors.forename: Fred C
authors.initials: FC
authors.lastname: MacKintosh
mesh_terms: D004548:Elasticity / Q000187:drug effects; D055595:Mechanical Phenomena / Q000187:drug effects; D008870:Microtubules / Q000737:chemistry* / Q000187:drug effects; D056004:Molecular Dynamics Simulation; D017239:Paclitaxel / Q000494:pharmacology; D017433:Protein Structure, Secondary; D014404:Tubulin / Q000737:chemistry
chemical_list: D014404:Tubulin; D017239:Paclitaxel