Molecular dynamics simulations of tubulin structure and calculations of electrostatic properties of microtubules

Abstract

We present the results of molecular dynamics computations based on the atomic resolution structure of tubulin. Values of net charge, charge distribution and dipole moment components are obtained for the tubulin heterodimer. Physical consequences of these results are discussed for microtubules in terms of the effects on test charges, test dipoles, and neighboring microtubules. © 2005 Elsevier Ltd. All rights reserved.