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Publication Type : Journal Article
Publisher : IOP publications.
Source : Nanotechnology, 2021 32(22), 225102, IOP publications.
Campus : Coimbatore
School : School of Engineering
Department : Center for Computational Engineering and Networking (CEN)
Year : 2021
Abstract : Viscosity variation of solvent in local regions near a solid surface, be it a biological surface of a protein or an engineered surface of a nanoconfinement, is a direct consequence of intermolecular interactions between the solid body and the solvent. The current coarse-grained molecular dynamics study takes advantage of this phenomenon to investigate the anomaly in a solvated protein's rotational dynamics confined using a representative solid matrix. The concept of persistence time, the characteristic time of structural reordering in liquids, is used to compute the solvent's local viscosity. With an increase in the degree of confinement, the confining matrix significantly influences the solvent molecule's local viscosity present in the protein hydration layer through intermolecular interactions. This effect contributes to the enhanced drag force on protein motion, causing a reduction in the rotational diffusion coefficient. Simulation results suggest that the direct matrix-protein non-bonded interaction is responsible for the occasional jump and discontinuity in orientational motion when the protein is in very tight confinement.
Cite this Research Publication : Navaneeth Haridasan and Sarith P. Sathian, Rotational dynamics of proteins in nanochannels: Role of solvent’s local viscosity. Nanotechnology, 2021 32(22), 225102, IOP publications.