A Molecular Dynamics Simulation of Polyampholytic Polypeptides Associated with Atomic Clusters on the Surfaces of Metal-Like Nanoobjects

Abstract

Abstract—Electrically induced conformational changes of polyampholytic polypeptides associated with model metal atomic clusters on the surfaces of metal-like nanoparticle and substrate with uniform distribution of electric charge, as well as on the surface of a polarized nanoparticle, were studied using molecular dynamics simulations. The average distances between the atomic clusters bound to the polypeptide and the adsorbent under a change in the charge density on its surface were calculated. Electrically induced changes in the polyampholyte conformations led to a significant shift of the atomic clusters associated with the macrochain relative to the adsorbing surface of the nanoobject, which can be used in sensors based on the effects of surface plasmon resonance and surface-enhanced Raman scattering, as well as in nanoprobes with adjustable parameters or parameters switched under the influence of an electric field.