Modeling of microtubules

Microtubules, the cytoskeleton filaments of cells are widely used as cancer therapeutics targets due to their vital role in the cell division process. They are comprised of α- and β-tubulin, with the latter containing the binding site for taxol, a microtubule-stabilizing drug from the taxane diterpenes family. In order to perform their functions microtubules are able to rapidly switch between the periods of growth and shrinkage in the process that is referred to as “dynamic instability”. The mechanisms underlying the dynamic instability of microtubules are still a subject of intense research interest as well as the exact mechanism of taxol’s action. Recent studies that use cryo-EM and computational modeling approaches provide new perspectives on the intricacies of microtubule dynamics. In this work, we aim to complement the emerging views by simulating microtubule systems on the coarse-grained level with a degree of chemical specificity.