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