Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules

• Published in: Journal of molecular modeling Vol. 26; no. 11; p. 326
• Main Authors: Bystrov, Vladimir S., Coutinho, Jose, Zelenovskiy, Pavel S., Nuraeva, Alla S., Kopyl, Svitlana, Filippov, Sergei V., Zhulyabina, Olga A., Tverdislov, Vsevolod A.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 02.11.2020; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Cluster analysis; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Dipole moments; Empirical analysis; Ferroelectricity; Molecular Medicine; Nanotubes; Optimization; Original Paper; Self-assembly; Theoretical and Computational Chemistry; Water chemistry; Polarization; Self-assembly; DFT; Semi-empirical methods; Molecular modeling; Chirality; Peptide nanotube; Water molecules; Diphenylalanine
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-020-04564-5

DFT (VASP) and semi-empirical (HyperChem) calculations for the l - and d -chiral diphenylalanine ( l -FF and d -FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. 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 and total l -FF and d -FF PNT with embedded water/ice cluster are discussed.