Characterization of microtubules and motor proteins via molecular dynamics simulations.


Abstract


Microtubules and related motor proteins such as
kinesins or dyneins are cytoskeleton structures in many different
physiological processes in eukaryotes. Microtubules function as
transportation tracks for motor proteins to carry out direct transport
in the cell. In this work a mechanical characterization of microtubules
structures and their interactions with kinesin motor proteins by means
of molecular dynamics techniques is described. In particular molecular
dynamics simulations were performed in order to evaluate the microtubule
properties; tubulin monomers' mechanical properties and monomer-to-monomer
interactions. Moreover we characterize their binding force with associated
motor proteins. Molecular Dynamic simulations were performed using GROMACS
software. In perspective, our results can be used to develop mesoscale
models based on data provided at the molecular level able to better
understanding of the behaviors of these sub-cellular structures under
loading conditions.

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