In-silico behavior of dissolved prolamins under electric field effect applied by electrospinning process using molecular dynamics simulation

This paper describes processing of alpha-zeins (Z19 and Z22) and alpha-gliadin (G) dissolved in aqueous ethanol under an electric field from a molecular viewpoint using molecular dynamics simulation. From the results, it was found that zeins dominated in helical domain, while gliadin abounded random coil. Upon dissolving in aqueous ethanol (70%, v/v) as a preparation of solution, destabilizing, losing native domains of secondary structure and unfolding of proteins were observed in contrast with water dissolving. The molecular dynamics simulations of generated jets from droplets with and without ions via different electric fields resulted in selecting the electric field of 2 V/nm for simulations of voltage effects applied by electrospinning process as the best electric filed for stabilizing jet. Hence, the electrospinning simulations of zeins and gliadin were performed under the same electric field and deformation to simulate voltage and flow rate, leading to generate fibrous proteins with highly features loss. The obtained results showed how prolamin proteins behave under electric field upon being electrospun. (C) 2021 Elsevier B.V. All rights reserved.