Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54519 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике Molecular modeling of the structure and properties of diphenylalanine peptide nanotubes of different chirality containing water molecules Молекулярное моделирование структуры и свойств дифенилаланиновых пептидных нанотрубок разной хиральности, содержащих молекулы воды Быстров В С Bystrov V S vsbys@mail.ru Филиппов С. В. Filippov S. V. Жулябина О А Zhulyabina O A Твердислов В А Tverdislov V A Институт математических проблем биологии РАН - филиал ИПМ им. М.В. Келдыша РАН; Московский государственный университет им. М.В. Ломоносова ru Institute of Mathematical Problems of Biology RAS - Branch Keldysh Institute of Applied Mathematics RAS; M.V. Lomonosov Moscow State University ru Институт математических проблем биологии РАН – филиал Института проблем математики им. М.В. Келдыша РАН Пущино Россия Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics of RAS Pushchino Russian Federation Институт математических проблем биологии РАН - филиал ИПМ им. М.В. Келдыша РАН; Московский государственный университет им. М.В. Ломоносова ru Institute of Mathematical Problems of Biology RAS - Branch Keldysh Institute of Applied Mathematics RAS; M.V. Lomonosov Moscow State University ru Институт математических проблем биологии РАН - филиал ИПМ им. М.В. Келдыша РАН; Московский государственный университет им. М.В. Ломоносова ru Institute of Mathematical Problems of Biology RAS - Branch Keldysh Institute of Applied Mathematics RAS; M.V. Lomonosov Moscow State University ru 25 06 2020 25 06 2020 5 2 261 268 20 06 2020 20 06 2020 https://rusjbpc.ru/en/nauka/article/54519/view

В работе представлены и проанализированы результаты полуэмпирических расчетов (HyperChem) для дифенилаланиновых нанотрубок (PNT) разной хиральности (L-FF и D-FF), пустых и заполненных кластерами вода/лед, предварительно оптимизированных методами DFT (VASP). Полученные результаты показывают, что после оптимизации дипольный момент и поляризация как обоих типов L-FF и D-FF PNT, так и встроенных кластеров вода/лед усиливаются; кластеры вода/лед приобретают спиралевидную структуру, подобную L-FF и D-FF PNT. Обсуждаются сегнетоэлектрические свойства трубчатых спиральных кластеров вода/лед, полученных после оптимизации внутри PNT L-FF и D-FF, так же как и самих PNT L-FF и D-FF со встроенными кластерами вода/лед.

The paper presents and analyzes the results of semi-empirical calculations (HyperChem) for diphenylalanine nanotubes (PNT) of different chiralities (L-FF and D-FF), empty and filled with water/ice clusters, previously optimized by DFT (VASP) methods. The results obtained show that, after optimization, the dipole moment and polarization of both L-FF and D-FF PNT types and embedded water/ice clusters are enhanced; water/ice clusters acquire a helix-like structure similar to L-FF and D-FF PNT. Ferroelectric properties of tubular helix-like water/ice clusters obtained after optimization within PNT L-FF and D-FF, as well as PNT L-FF and D-FF per se with embedded water/ice clusters are discussed.

 Дифенилаланин пептидная нанотрубка молекулы воды молекулярное моделирование полуэмпирические методы самосборка поляризация хиральность diphenylalanine peptide nanotube water molecules molecular modeling semi-empirical methods self-assembly polarization chirality Теоретическая часть исследования была выполнена в рамках госзадания Министерства образования и науки Российской Федерации №0017-2019-0009 (Институт прикладной математики им. М.В. Келдыша РАН) и № 01201373458. Апробация и реализация подхода были поддержаны Российским фондом фундаментальных исследований, проекты 18-07-00354-а (С.В. Филиппов) и № 19-01-00519-а (В.С. Быстров).

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