MD simulations of nanotube-membrane interactions and an olygopeptide transmembrane penetration

Tourleigh, Y.V.; Shaitan, K.V.

Авторы: Tourleigh Y.V., Shaitan K.V.
Сборник: European Biophysics Journal, 34 (6)
Тезисы
Год издания: 2005
Первая страница: 747
DOI: 10.1007/s00249-005-0503-y
Аннотация: Molecular dynamics simulation of a complex system comprised of a hydrated lipid membrane, nanotube "soldered" at one end and certain molecule to be pushed through the membrane. A constant force in normal direction to membrane is applied to pentadecamerous polyalanine located in the channel of carbon nanotube adjoining a lipid bilayer at right angle. Under the action of the force the oligopeptide gets into the membrane. This construction can be considered as a delivery vehicle which drives the peptide to the membrane surface. As a matter of principle, tuning the nanotube (by adding of functional groups) one may achieve the selectivity of nanotube's landing area on the cellular membrane. The pressure expulsing the peptide could arise as a result of the chemical reaction which makes the reaction mixture volume increase in the soldered nanotube. The chemical agents start reaction under the action of certain signal (for instance, a flash of light), and during the time in the order of a nanosecond the peptide finds oneself inside a cell. Of course, only some features can be reflected in MD calculations so far. Nonetheless, the reported simulation is a first step on the road to construction of such complicated biomimetic systems. Some regimes of penetrations are considered with regard to different molecular timescales.
Добавил в систему: Турлей Егор Владимирович

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