Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules
authors Bystrov, VS; Coutinho, J; Zelenovskiy, PS; Nuraeva, AS; Kopyl, S; Filippov, SV; Zhulyabina, OA; Tverdislov, VA
nationality International
journal JOURNAL OF MOLECULAR MODELING
author keywords Diphenylalanine; Peptide nanotube; Water molecules; Molecular modeling; DFT; Semi-empirical methods; Self-assembly; Polarization; Chirality
keywords INITIO TOTAL-ENERGY; SEMIEMPIRICAL METHODS; AM1; OPTIMIZATION; PARAMETERS; RM1
abstract 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.
publisher SPRINGER
issn 1610-2940
isbn 0948-5023
year published 2020
volume 26
issue 11
digital object identifier (doi) 10.1007/s00894-020-04564-5
web of science category Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications
subject category Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
unique article identifier WOS:000584485500001
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journal impact factor 1.346
5 year journal impact factor 1.306
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