Simulation of Biomolecular Adsorption on a Microcantilever Biosensor Regarding Surface Charge Distribution
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RESEARCH PAPER
Simulation of Biomolecular Adsorption on a Microcantilever Biosensor Regarding Surface Charge Distribution Fouad Mollaei1 • Abolghasem Naghash1 • Peiman Aliparast2 Received: 4 March 2020 / Accepted: 13 August 2020 Ó Shiraz University 2020
Abstract Background 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. Objective 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. Approach 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 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. Conclusion 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. Keywords Molecular dynamics simulation Nano-electronics Multiscale simulation Microcantilever Biosensor
1 Introduction
& Abolghasem Naghash [email protected] Fouad Mollaei [email protected] Peiman Aliparast [email protected] 1
Aerospace Department, Amirkabir University of Technology, No. 350, Hafez Ave, Valiasr Square, Tehran 1591634311, Iran
2
Aerospace Research Institute of Iran (ARI), Ministry of Science Research and Technology, Iranzamin Ave, Mahestan St, 15th Alley, Shahrak-e-Gharb, Tehran 1465774111, Iran
The implementation of microcantilever beams (MC) as a mechanical transaction-based biosensor is considered recently (Arntz et al. 2003). MC-based sensors enjoy advantages over other biosensing techniques such as gas chromatography (GC), immunoassay, and high-pressure liquid chromatography (HPLC) and could be used in a competitive enzyme-linked immunosorbent assay (ELISA) in terms of the time of detection, simplicit
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