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

Tuszyński, Jack A.; Luchko, Tyler; Carpenter, Eric J.; Crawford, Ellen

doi:10.1166/jctn.2004.042

Cited by 25 publications

(21 citation statements)

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“…Taking into account the bound water layer with electrons released due to the Mg 2+ complex activity, it is highly plausible to envisage the MT structure as a FE system with the dipole moments of tubulin oriented as shown in Figure 5 based on detailed molecular dynamics calculations. 25 The ends of a MT therefore possess a different amount of net charge (see Fig. 4), as was recently demonstrated through massive molecular dynamics computations.…”

Section: Possible Ferroelectricity Of Microtubulesmentioning

confidence: 68%

Bio-Ferroelectricity at the Nanoscale

Tuszyński¹,

Craddock²,

Carpenter³

2008

Jnl of Comp & Theo Nano

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This article discusses the dielectric properties of several biomolecules and biomolecular assemblies, especially PVDF, tubulin and microtubules as well as voltage-gated ion channels. The emphasis in this paper is placed on identifying the potential for the occurrence of bio-ferroelectricity and its role in biological functions, in particular self-assembly and control of mass and charge transport. Detailed discussion is given on the experimental and theoretical estimates of the value of the dielectric constant of tubulin as a crucial quantity defining both ferroelectric and conductive properties of microtubules. A critical need is stated for experimental data at the level of individual nano-scale components forming biological structures.

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Section: Possible Ferroelectricity Of Microtubulesmentioning

confidence: 68%

Bio-Ferroelectricity at the Nanoscale

Tuszyński¹,

Craddock²,

Carpenter³

2008

Jnl of Comp & Theo Nano

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“…Amber [56] and Charmm [57] are two popular MD simulation systems for macromolecular structure energy, dynamics calculations, minimization and modeling of interactions of molecules. Tuszynski et al [58][59][60] For the purpose of simulating the overall performance of large molecular systems, such as macromolecular polyatomic microtubule structure, special approaches are required. Deriu et al [61] investigated the biomechanical properties of actin filaments by employing a combine of equilibrium MD modeling and normal mode analysis (NMA).…”

Section: Atomistic Simulationsmentioning

confidence: 99%

Mechanical properties and characteristics of microtubules: A review

Liew

Xiang

Zhang

2015

Composite Structures

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“…A number of authors have suggested that these functions can be understood based on the hypothesis that MTs exhibit FE-like properties [10,14,15]. Table 1 summarizes the results of calculations [16] of tubulin's net charge and the dipole moment using the data from the entry 1TUB in the PDB (protein Data Bank), i.e. excluding the C-termini that are known to account for approximately 40% of the total charge of the protein.…”

Section: Ferroelectric Properties Of Microtubulesmentioning

confidence: 99%

“…The MT structure can be viewed as a FE system with the dipole moments of tubulin oriented roughly perpendicularly to the MT surface [16]. Figure 2 illustrates the MT with the axes labeled.…”

Section: Ferroelectric Properties Of Microtubulesmentioning

confidence: 99%

“…Since the tubulin dimer contains several a-helices which are not oriented randomly, it is not surprising that each tubulin dimer possesses a large net dipole moment. Tuszyński et al [16,19] have recently recalculated the values of the dipole moments and net charges using the sequences of the various homologous isotypes of tubulin. In order to experimentally determine the dipole moment of tubulin, Mershin et al [20] and Schuessler et al [21] performed a surface plasmon resonance study on tubulin dimers in solution.…”

Section: Ferroelectric Properties Of Microtubulesmentioning

confidence: 99%

See 1 more Smart Citation

Modelling the Role of Intrinsic Electric Fields in Microtubules as an Additional Control Mechanism of Bi-directional Intracellular Transport

Satarić

Budinski-Petković

Lončarević

et al. 2008

Cell Biochem Biophys

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Active transport is essential for cellular function, while impaired transport has been linked to diseases such as neuronal degeneration. Much long distance transport in cells uses opposite polarity molecular motors of the kinesin and dynein families to move cargos along microtubules. It is clear that many types of cargo are moved by both sets of motors, and frequently in a reverse direction. The general question of how the direction of transport is regulated is still open. The mechanism of the cell's differential control of diverse cargos within the same cytoplasmic background is still unclear as is the answer to the question how endosomes and mitochondria move to different locations within the same cell. To answer these questions we postulate the existence of a local signaling mechanism used by the cell to specifically control different cargos. In particular, we propose an additional physical mechanism that works through the use of constant and alternating intrinsic (endogenous) electric fields as a means of controlling the speed and direction of microtubule-based transport. A specific model is proposed and analyzed in this paper. The model involves the rotational degrees of freedom of the C-termini of tubulin, their interactions and the coupling between elastic and dielectric degrees of freedom. Viscosity of the solution is also included and the resultant equation of motion is found as a nonlinear elliptic equation with dissipation. A particular analytical solution of this equation is obtained in the form of a kink whose properties are analyzed. It is concluded that this solution can be modulated by the presence of electric fields and hence may correspond to the observed behavior of motor protein transport along microtubules.

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

Cited by 25 publications

References 0 publications

Bio-Ferroelectricity at the Nanoscale

Bio-Ferroelectricity at the Nanoscale

Mechanical properties and characteristics of microtubules: A review

Modelling the Role of Intrinsic Electric Fields in Microtubules as an Additional Control Mechanism of Bi-directional Intracellular Transport

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