V. Bystrov, S. Filippov, I. Likhachev, O. Ledeneva, E. Belova
{"title":"基于双亮氨酸的肽纳米管手性的模拟和计算机研究","authors":"V. Bystrov, S. Filippov, I. Likhachev, O. Ledeneva, E. Belova","doi":"10.29039/rusjbpc.2023.0642","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":169374,"journal":{"name":"Russian Journal of Biological Physics and Chemisrty","volume":"42 3","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"SIMULATION AND COMPUTER STUDY OF THE CHIRAL PROPERTIES OF PEPTIDE NANOTUBES BASED ON DILEUCINE\",\"authors\":\"V. Bystrov, S. Filippov, I. Likhachev, O. Ledeneva, E. Belova\",\"doi\":\"10.29039/rusjbpc.2023.0642\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":169374,\"journal\":{\"name\":\"Russian Journal of Biological Physics and Chemisrty\",\"volume\":\"42 3\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-06-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Biological Physics and Chemisrty\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.29039/rusjbpc.2023.0642\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Biological Physics and Chemisrty","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.29039/rusjbpc.2023.0642","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
SIMULATION AND COMPUTER STUDY OF THE CHIRAL PROPERTIES OF PEPTIDE NANOTUBES BASED ON DILEUCINE
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.