ArticlePLoS computational biology2014
The free energy profile of tubulin straight-bent conformational changes, with implications for microtubule assembly and drug discovery.
Article in PLoS computational biology, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed, 44 citations in OpenAlex.
- Investigating the Function of C‑Terminal Tails of Human Tubulin Isotypes in the Motility Regulation of Cytoplasmic Dynein.ACS omega · 2026Article
- Illuminating microtubule functions with small molecules: past, present and future of fluorescent tubulin-binding probes.RSC chemical biology · 2026Review
- Adaptations in Plasmodium tubulin determine distinct microtubule architectures, mechanics and drug susceptibility.Nature communications · 2026Article
- Microtubules in Martini: Parameterizing a heterogeneous elastic-network towards a mechanically accurate microtubule.PNAS nexus · 2025Article
- Exploring tubulin-paclitaxel binding modes through extensive molecular dynamics simulations.Scientific reports · 2025Article
- Structural insights into the mechanism of GTP initiation of microtubule assembly.Nature communications · 2023Article
- Computational-Based Discovery of the Anti-Cancer Activities of Pyrrole-Based Compounds Targeting the Colchicine-Binding Site of Tubulin.Molecules (Basel, Switzerland) · 2022Article
- Cytotoxic mechanism of tioconazole involves cell cycle arrest at mitosis through inhibition of microtubule assembly.Cytotechnology · 2022Article
- Atomistic Basis of Microtubule Dynamic Instability Assessed Via Multiscale Modeling.Annals of biomedical engineering · 2021Article
- Sertaconazole induced toxicity in HeLa cells through mitotic arrest and inhibition of microtubule assembly.Naunyn-Schmiedeberg's archives of pharmacology · 2021Article
- A cryptic tubulin-binding domain links MEKK1 to curved tubulin protomers.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Microtubule Simulations Provide Insight into the Molecular Mechanism Underlying Dynamic Instability.Biophysical journal · 2020Article
- Multiscale Computational Modeling of Tubulin-Tubulin Lateral Interaction.Biophysical journal · 2019Article
- Mechanical properties of tubulin intra- and inter-dimer interfaces and their implications for microtubule dynamic instability.PLoS computational biology · 2019Article
- A collective motion description of tubulin βT7 loop dynamics.Biophysics and physicobiology · 2019Article
- Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit.eLife · 2018Article
- Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis.Journal of computer-aided molecular design · 2018Article
- Further Insight into the Interactions of the Cytotoxic Macrolides Laulimalide and Peloruside A with Their Common Binding Site.ACS omega · 2018Article
- Article
- The synthetic diazonamide DZ-2384 has distinct effects on microtubule curvature and dynamics without neurotoxicity.Science translational medicine · 2016Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
αβ-tubulin dimers need to convert between a 'bent' conformation observed for free dimers in solution and a 'straight' conformation required for incorporation into the microtubule lattice. Here, we investigate the free energy landscape of αβ-tubulin using molecular dynamics simulations, emphasizing implications for models of assembly, and modulation of the conformational landscape by colchicine, a tubulin-binding drug that inhibits microtubule polymerization. Specifically, we performed molecular dynamics, potential-of-mean force simulations to obtain the free energy profile for unpolymerized GDP-bound tubulin as a function of the ∼12° intradimer rotation differentiating the straight and bent conformers. Our results predict that the unassembled GDP-tubulin heterodimer exists in a continuum of conformations ranging between straight and bent, but, in agreement with existing structural data, suggests that an intermediate bent state has a lower free energy (by ∼1 kcal/mol) and thus dominates in solution. In agreement with predictions of the lattice model of microtubule assembly, lateral binding of two αβ-tubulins strongly shifts the conformational equilibrium towards the straight state, which is then ∼1 kcal/mol lower in free energy than the bent state. Finally, calculations of colchicine binding to a single αβ-tubulin dimer strongly shifts the equilibrium toward the bent states, and disfavors the straight state to the extent that it is no longer thermodynamically populated.
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