Catenanes - simpler analogues of biomolecular rotors

Tourleigh, Y.; Shaitan, K.

Авторы: Tourleigh Y., Shaitan K.
Сборник: FEBS Journal, 272 (s. 1)
Том: 272
Тезисы
Год издания: 2005
Первая страница: 347
Последняя страница: 348
DOI: 10.1111/j.1742-4658.2005.4739_8.x
Аннотация: Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds as well as molecular con-struction deformations with formation and breakage of non-valent bonds). Components of molecular machines move mainly by means of restricted diffusion. Whereas it is true to consider biologi¬cal molecules-motors (various ATPases, bacterial flagellar com¬plexes, membrane transporters) as machines, one may facilitate their studying by applying simpler models from macromolecular chemistry. As an example of molecular machines of a non-biologi¬cal nature catenanes (compounds with two interlocked molecular rings) can be proposed. Thus, for example, model catenane [(2)-(cyclo-bis(paraquat-p-phenylene))-(l(2,6)-tetrathiafulvalena-16(l,5) naphtalena-3, 6, 9, 12, 15, 17, 20, 23, 26, 29-decaoxatnacontaphane)-catenane] changes its redox status when an electric field is applied, and rotation of the rings takes place. It occurs with fix-ation at certain moments of the influence. To find out characteristic properties of rings movements under various external conditions molecular dynamics (MD) simulations were carried out. Three cat-ionic forms of the catenane were first subjected to geometrical opti¬mization and quantum chemical calculation. Then at different temperature conditions and under varying magnitudes of external electrical field these catenane states were run in MD calculations. Summarizing of the results allowed to develop an idea about poss¬ible mechanism of the catenane's functioning.
Добавил в систему: Турлей Егор Владимирович

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