Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 83708 10.29039/rusjbpc.2023.0642 МОДЕЛИРОВАНИЕ В БИОФИЗИКЕ И БИОИНФОРМАТИКА MODELLING IN BIOPHYCIS AND BIOINFORMATISC МОДЕЛИРОВАНИЕ В БИОФИЗИКЕ И БИОИНФОРМАТИКА SIMULATION AND COMPUTER STUDY OF THE CHIRAL PROPERTIES OF PEPTIDE NANOTUBES BASED ON DILEUCINE МОДЕЛИРОВАНИЕ И КОМПЬЮТЕРНОЕ ИССЛЕДОВАНИЕ ХИРАЛЬНЫХ СВОЙСТВ ПЕПТИДНЫХ НАНОТРУБОК НА ОСНОВЕ ДИЛЕЙЦИНА Быстров В. С. Bystrov V. S. vsbys@mail.ru Филиппов С. В. Filippov S. V. Лихачев И. В. Likhachev I. V. Леденева О. Р. Ledeneva O. R. olyaledenyova2002@gmail.com Белова Е. В. Belova E. V. 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 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 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 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 06 06 2024 06 06 2024 8 4 424 428 11 08 2023 https://rusjbpc.ru/en/nauka/article/83708/view

В работе проведено моделирование, представлены расчеты дипольных, полярных и электронных свойств спиральных наноструктур на основе дилейцина (LL) разной хиральности (L, D) методами AM1, PM3 программы HyperChem. Показано, что физические свойства нанотрубок на основе дилейцина близки к свойствам дифенилаланиновых нанотрубок (FF PNT). Для наноструктур на основе дилейцина левой хиральности L-LL существующие экспериментальные данные позволяют выделить из кристаллографических структур молекулярные наноструктуры спиральных нанотрубок, которые имеют правую хиральность D, что соответствует закону смены хиральности при переходе на следующий уровень самоорганизации. Были построены модельные спиральные структуры нанотрубок на основе дилейцина правой хиральности D-LL, для которых ещё нет экспериментальных данных. Расчеты хиральности методом смешанного векторно-скалярного произведения векторов дипольных моментов дипептидов, показали, что для модельных спиральных нанотрубок на основе D-LL также справедлив закон смены типа хиральности. Эти результаты могут быть основой для синтеза экспериментальных структур на основе дипептидов правой хиральности.

The paper presents calculations of the dipole, polar, and electronic properties of helical nanostructures based on dileucine (LL) of different chirality (L, D) using the AM1, PM3 methods from the HyperChem software package. It has been shown that the physical properties of dileucine-based nanotubes are close to those of diphenylalanine nanotubes (FF PNT). For nanostructures based on dileucine of left chirality L-LL, the existing experimental data make it possible to isolate from crystallographic structures molecular nanostructures of helical nanotubes that have right chirality D, which corresponds to the law of chirality change upon transition to the next level of self-organization. Model helical structures of nanotubes based on dileucine of right chirality D-LL were also constructed, for which there are no experimental data. Calculations of chirality by the method of mixed vector-scalar product of dipole moments of dipeptides showed that the law of changing the type of chirality is also valid for model helical nanotubes based on the D-LL. These results can be the basis for the synthesis of new experimental nanostructures based on right-handed dipeptides.

 аминокислоты дипептиды дилейцин пептидная нанотрубка хиральность дипольный момент молекулярное моделирование полуэмпирические методы amino acids dipeptides dileucine peptide nanotube chirality dipole moment molecular modeling semi-empirical methods

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