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Results of Molecular Dynamics Computations of the Structural and Electrostatic Properties of Tubulin and Their Consequences for Microtubules

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We present the results of molecular dynamics computations based on the atomic resolution structures of tubulin published as 1TUB and 1JFF in the Protein Data Bank. Values of net charge, spatial charge distribution, and Cartesian components of the dipole moment are obtained for the tubulin α- heterodimer. Physical consequences of these results and subsequent computations are discussed for microtubules in terms of the effects on test charges, test dipoles, and neighboring 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 formation of the microtubule lattice and the tubulin-kinesin binding strength.
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Document Type: Research Article

Publication date: December 1, 2004

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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