NDLI: Modeling of Self-Assembled Peptide Nanotubes and Determination of Their Chirality Sign Based on Dipole Moment Calculations

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Modeling of Self-Assembled Peptide Nanotubes and Determination of Their Chirality Sign Based on Dipole Moment Calculations

Content Provider	MDPI
Author	Bystrov, Vladimir Sidorova, Alla Lutsenko, Aleksey Shpigun, Denis Malyshko, Ekaterina Nuraeva, Alla Zelenovskiy, Pavel Kopyl, Svitlana Kholkin, Andrei
Copyright Year	2021
Description	The chirality quantification is of great importance in structural biology, where the differences in proteins twisting can provide essentially different physiological effects. However, this aspect of the chirality is still poorly studied for helix-like supramolecular structures. In this work, a method for chirality quantification based on the calculation of scalar triple products of dipole moments is suggested. As a model structure, self-assembled nanotubes of diphenylalanine (FF) made of L- and D-enantiomers were considered. The dipole moments of FF molecules were calculated using semi-empirical quantum-chemical method PM3 and the Amber force field method. The obtained results do not depend on the used simulation and calculation method, and show that the D-FF nanotubes are twisted tighter than L-FF. Moreover, the type of chirality of the helix-like nanotube is opposite to that of the initial individual molecule that is in line with the chirality alternation rule general for different levels of hierarchical organization of molecular systems. The proposed method can be applied to study other helix-like supramolecular structures.
Starting Page	2415
e-ISSN	20794991
DOI	10.3390/nano11092415
Journal	Nanomaterials
Issue Number	9
Volume Number	11
Language	English
Publisher	MDPI
Publisher Date	2021-09-16
Access Restriction	Open
Subject Keyword	Nanomaterials Biophysics Dipeptides Diphenylalanine Helical Structures Peptide Nanotubes Self-assembly Molecular Modeling Dipole Moments Polarization Chirality
Content Type	Text
Resource Type	Article

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