nanomaterials Article Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis Vladimir Bystrov 1,* , Jose Coutinho 2, Pavel Zelenovskiy 3,4 , Alla Nuraeva 3, Svitlana Kopyl 5 , Olga Zhulyabina 6 and Vsevolod Tverdislov 6 1 Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow 142290, Russia 2 Department of Physics & I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal;
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[email protected] (A.N.) 4 Department of Chemistry & CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal 5 Department of Physics & CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal;
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[email protected] (V.T.) * Correspondence:
[email protected] Received: 11 August 2020; Accepted: 27 September 2020; Published: 10 October 2020 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.