Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 83367 10.29039/rusjbpc.2023.0624 МОДЕЛИРОВАНИЕ В БИОФИЗИКЕ И БИОИНФОРМАТИКА MODELLING IN BIOPHYCIS AND BIOINFORMATISC МОДЕЛИРОВАНИЕ В БИОФИЗИКЕ И БИОИНФОРМАТИКА COMPUTER SIMULATION OF THE STRUCTURE AND PHYSICAL PROPERTIES OF PEPTIDE NANOTUBES КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ СТРУКТУРЫ И ФИЗИЧЕСКИХ СВОЙСТВ ПЕПТИДНЫХ НАНОТРУБОК Леденева О. Р. Ledeneva O. R. olyaledenyova2002@gmail.com Белова Е. В. Belova E. V. Быстров В. С. Bystrov V. S. vsbys@mail.ru Московский государственный университет имени М.В. Ломоносова Москва Россия Lomonosov Moscow State University Moscow Russian Federation Московский государственный университет имени М.В. Ломоносова Москва Россия Lomonosov Moscow State University Moscow Russian Federation Институт математических проблем биологии РАН - филиал Института прикладной математики им. М.В. Келдыша РАН Пущино Россия Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics of RAS Pushchino Russian Federation 27 05 2024 27 05 2024 8 3 293 300 24 07 2023 https://rusjbpc.ru/en/nauka/article/83367/view

В работе представлены расчеты дипольных, полярных и фотоэлектронных свойств, а также энергетических электронных уровней наноструктур на основе дифенилаланина, диизолейцина и дилейцина методами AM1, PM3, RM1 программного обеспечения HyperChem. Расчеты, выполненные в данной статье, необходимы для дальнейшего использование дипептидных нанотрубок для обнаружения озоновых дыр, доставки лекарств или создания молекулярных машин. Показано, что электронные и оптические свойства нанотрубок на основе изолейцина и лейцина соответствуют свойствам дифенилаланиновых нанотрубок, что говорит о возможности применения дилейциновых и диизолейциновых нанотрубок наравне с дифенилаланиновыми нанотрубками. Созданные в процессе работы спиральные модели ближе к реальным структурам, чем кольцевые модели. Выявлены зависимости поляризованности и энергии HOMO-LUMO щели от напряжённости электрического поля.

The article presents calculations of dipole, polar and photoelectronic properties, as well as energy electronic levels of nanostructures based on diphenylalanine, diisoleucine and dileucine by AM1, PM3, RM1 methods of HyperChem software. The calculations performed in this article are necessary for the further use of peptide nanotubes for the detection of ozone holes, drug delivery or the creation of molecular machines. The work reveals that the electronic and optical properties of isoleucine and leucine-based nanotubes correspond to the properties of diphenylalanine nanotubes, which indicates the possibility of using dileucine and diisoleucine nanotubes on a par with diphenylalanine nanotubes. The spiral models created in the course of work are closer to real structures than ring models. We have identified the dependence of the polarization and energy of the HOMO-LUMO gap on the electric field strength.

 аминокислоты дипептиды пептидная нанотрубка молекулярное моделирование полуэмпирические методы amino acids dipeptides peptide nanotube molecular modeling semi-empirical methods

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