ArticleBiophysical journal2007
Microtubule stability studied by three-dimensional molecular theory of solvation.
Article in Biophysical journal, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 61 citations in OpenAlex.
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- A Comprehensive Study on the Electrostatic Properties of Tubulin-Tubulin Complexes in Microtubules.Cells · 2023Article
- Synchronous operation of biomolecular engines.Biophysical reviews · 2020Review
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
- Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy.International journal of molecular sciences · 2017Article
- SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.Journal of computer-aided molecular design · 2016Article
- Detailed Per-residue Energetic Analysis Explains the Driving Force for Microtubule Disassembly.PLoS computational biology · 2015Article
- Tubulin bond energies and microtubule biomechanics determined from nanoindentation in silico.Journal of the American Chemical Society · 2014Article
- Analysis of the strength of interfacial hydrogen bonds between tubulin dimers using quantum theory of atoms in molecules.Biophysical journal · 2014Article
- Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber.Journal of chemical theory and computation · 2010Article
- Association thermodynamics and conformational stability of beta-sheet amyloid beta(17-42) oligomers: effects of E22Q (Dutch) mutation and charge neutralization.Biophysical journal · 2010Article
- Hydration effects on the HET-s prion and amyloid-beta fibrillous aggregates, studied with three-dimensional molecular theory of solvation.Biophysical journal · 2008Article
- Probing the origin of tubulin rigidity with molecular simulations.Proceedings of the National Academy of Sciences of the United States of America · 2008Article
- Metastability of microtubules induced by competing internal forces.Biophysical journal · 2007Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We study microtubular supramolecular architectures of tubulin dimers self-assembling into linear protofilaments, in turn forming a closed tube, which is an important component of the cytoskeleton. We identify the protofilament arrangements with the lowest free energy using molecular dynamics to optimize tubulin conformations. We then use the three-dimensional molecular theory of solvation to obtain the hydration structure of protofilaments built of optimized tubulins and the solvent-mediated effective potential between them. The latter theoretical method, based on first principles of statistical mechanics, is capable of predicting the structure and thermodynamics of solvation of supramolecular architectures. We obtained a set of profiles of the potential of mean force between protofilaments in a periodic two-dimensional sheet in aqueous solution. The profiles were calculated for a number of amino acid sequences, tubulin conformations, and spatial arrangements of protofilaments. The results indicate that the effective interaction between protofilaments in aqueous solution depends little on the isotypes studied; however, it strongly depends on the M loop conformation of beta-tubulin. Based on the analysis of the potential of mean force between adjacent protofilaments, we found the optimal arrangement of protofilaments, which is in good agreement with other studies. We also decomposed the potential of mean force into its energetic and entropic components, and found that both are considerable in the free-energy balance for the stabilized protofilament arrangements.
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