caa a22 4500 463232399 CHVBK 20180405153246.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10853-007-1784-6 doi (NATIONALLICENCE)springer-10.1007/s10853-007-1784-6 Tubulin: from atomistic structure to supramolecular mechanical properties [Elektronische Daten] [Marco Deriu, Søren Enemark, Monica Soncini, Franco Montevecchi, Alberto Redaelli] Microtubules (MTs) are fundamental structural elements in the cytoskeleton of eukaryotic cells. Their unique mechanical properties depend on the properties of the tubulin dimer, its interactions with surrounding dimers and the geometric organization within the MT. While the geometry has already been well described in experimental works, the mechanical characteristics of the dimer as well as of the individual monomers have up to date not been described. These may therefore provide new, additional insight to the microtubule tensile properties. In this paper we construct a mesoscale model of MT with a bottom-up approach. First, we evaluate the elastic constants of each of the two monomers together with the interaction force between them by means of molecular dynamics (MD) simulations carried out in an explicit water environment. Using the MD results, we model a 1μm long MT as a cylinder constituted by interacting elastic elements and examine its properties via finite element method (FEM). The obtained results show an elastic constant value for α-tubulin of 11N/m, while for the β-tubulin the elastic constant was measured to be 15.6N/m. Concerning interactions between neighbouring monomers, the elastic constants along the protofilament (45N/m for the intra-dimer interface and 18N/m for the inter-dimer interface) are more rigid than elastic constants calculated for lateral interfaces (11 and 15N/m). The mesoscale model provides mechanical properties of the whole MT, thus allowing the comparison with data obtained by other previous experimental and theoretical studies. We report here a Young modulus of 1.66GPa for the MT under axial tension. In perspective our approach provides a simple tool for the analysis of MT mechanical behaviour under different conditions. Springer Science+Business Media, LLC, 2007 Deriu Marco Department of Mechanical Engineering, Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129, Torino, Italy aut Enemark Søren Department of Bioengineering, Politecnico di Milano, Milan, Italy aut Soncini Monica Department of Bioengineering, Politecnico di Milano, Milan, Italy aut Montevecchi Franco Department of Mechanical Engineering, Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129, Torino, Italy aut Redaelli Alberto Department of Bioengineering, Politecnico di Milano, Milan, Italy aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8864-8872 0022-2461 42:21<8864 2007 42 10853 https://doi.org/10.1007/s10853-007-1784-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1784-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Deriu Marco Department of Mechanical Engineering, Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129, Torino, Italy aut NATIONALLICENCE 700 1- Enemark Søren Department of Bioengineering, Politecnico di Milano, Milan, Italy aut NATIONALLICENCE 700 1- Soncini Monica Department of Bioengineering, Politecnico di Milano, Milan, Italy aut NATIONALLICENCE 700 1- Montevecchi Franco Department of Mechanical Engineering, Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129, Torino, Italy aut NATIONALLICENCE 700 1- Redaelli Alberto Department of Bioengineering, Politecnico di Milano, Milan, Italy aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8864-8872 0022-2461 42:21<8864 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer