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

resumo

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.

palavras-chave

INITIO TOTAL-ENERGY; SEMIEMPIRICAL METHODS; AM1; OPTIMIZATION; PARAMETERS; RM1

categoria

Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science

autores

Bystrov, VS; Coutinho, J; Zelenovskiy, PS; Nuraeva, AS; Kopyl, S; Filippov, SV; Zhulyabina, OA; Tverdislov, VA

nossos autores

agradecimentos

This work was supported by Russian Foundation for Basic Research (RFBR No. 19-01-00519-a and No. 18-07-00354-a (S.V. Filippov)).

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