Simulation of Biomolecular Adsorption on a Microcantilever Biosensor Regarding Surface Charge Distribution

Researches implement microcantilevers (MCs) as a biosensing technique lately. Various researches develop such platforms experimentally. Herein, simulation is the method of the choice to predict accurate response of the biosensor during design. The current study aims to provide a prediction method that enables adequate response order. Such results enable the enhanced design of the sensor. Regarding the nature of the phenomena, the current survey studies the adsorption and the charge distribution on the biosensor using multiscale simulation and also considers their reciprocal. The current study provides understanding of the effect of electric potential distribution on simulations of a biosensor based on microcantilever. This study uses molecular dynamics (MD) simulation to calculate the response of the biosensor. Energy method and steering molecular dynamics (SMD) methods are used in discreet media simulation. Results of nano-electronics show semi-uniform distribution of potential along the sensor’s surface and a linear pattern through the thickness. It is found the deviations in the gradient of potential reach 1e−10 at around 20 nm distance from the edge. The MD simulation regarding total deformation of microcantilever around 190 nm for a corrected charge of the substrate and 366 nm for an un-corrected model; the former coincides better with previous experiments. Deflection prediction using overall multiscale simulation has good agreement with experimental results within 13% deviation, regarding charge distribution on the substrate of the sensor, though the latter lacks any experimental verifications. Together, SMD analysis and MD energy analysis show the adsorption trend gets more stable as it moves toward full adsorption.