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含水分子的自组装二苯丙氨酸肽纳米管的结构与性质：建模与数据分析

Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis.

作者信息

Bystrov Vladimir, Coutinho Jose, Zelenovskiy Pavel, Nuraeva Alla, Kopyl Svitlana, Zhulyabina Olga, Tverdislov Vsevolod

机构信息

Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow 142290, Russia.

Department of Physics & I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal.

出版信息

Nanomaterials (Basel). 2020 Oct 10;10(10):1999. doi: 10.3390/nano10101999.

DOI:10.3390/nano10101999
PMID:33050446
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7600064/
Abstract

The structures and properties of the diphenylalanine (FF) peptide nanotubes (PNTs), both L-chiral and D-chiral (L-FF and D-FF) and empty and filled with water/ice clusters, are presented and analyzed. DFT (VASP) and semi-empirical calculations (HyperChem) to study these structural and physical properties of PNTs (including ferroelectric) were used. The results obtained show that after optimization the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like cluster, obtained after optimization inside L-FF and D-FF PNT, as well of the total L-FF and D-FF PNT with embedded water/ice cluster, are discussed.

摘要

本文介绍并分析了二苯基丙氨酸（FF）肽纳米管（PNTs）的结构和性质，包括L型和D型手性（L-FF和D-FF），以及空的和填充有水/冰簇的情况。使用了密度泛函理论（VASP）和半经验计算（HyperChem）来研究PNTs的这些结构和物理性质（包括铁电性质）。所得结果表明，优化后，L型和D型手性PNT以及嵌入水/冰簇的偶极矩和极化都增强了；水/冰簇获得了与L-FF和D-FF PNT相似的螺旋状结构。讨论了在L-FF和D-FF PNT内部优化后得到的管状水/冰螺旋状簇以及嵌入水/冰簇的总L-FF和D-FF PNT的铁电性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/1c82c1baf1e2/nanomaterials-10-01999-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/a87fe2129a53/nanomaterials-10-01999-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/ab7877942c09/nanomaterials-10-01999-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/b52e0d0ed9cd/nanomaterials-10-01999-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/d01ba7adbbcb/nanomaterials-10-01999-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/89a7ce2f082e/nanomaterials-10-01999-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/81b42a1c3924/nanomaterials-10-01999-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/99a3aebcceb8/nanomaterials-10-01999-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/fac0bad8d195/nanomaterials-10-01999-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/1c82c1baf1e2/nanomaterials-10-01999-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/a87fe2129a53/nanomaterials-10-01999-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/ab7877942c09/nanomaterials-10-01999-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/b52e0d0ed9cd/nanomaterials-10-01999-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/d01ba7adbbcb/nanomaterials-10-01999-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/89a7ce2f082e/nanomaterials-10-01999-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/81b42a1c3924/nanomaterials-10-01999-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/99a3aebcceb8/nanomaterials-10-01999-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/fac0bad8d195/nanomaterials-10-01999-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/845d/7600064/1c82c1baf1e2/nanomaterials-10-01999-g009.jpg

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