Abstract
We present the results of molecular dynamics computations based on the atomic structures of tubulin. The values of the net charge, the spatial charge distributions, and the dipole moment components are reported for tubulin alpha–beta dimers. The physical consequences of these results and subsequent computations are discussed for microtubules in terms of the effects on test charges, test dipoles, and neighbouring microtubules. Our calculations indicate typical distances over which electrostatic effects can be felt by biomolecules, ions, and other microtubules. We also demonstrate the importance of electrostatics in the interaction between microtubules and drugs such as taxanes and colchicine. PACS Nos.: 82.35.Rs, 87.14.Ee, 87.15.Aa, 87.15.By, 82.39.–h, 77.84.Jd
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