TY - GEN
T1 - A Molecular Dynamics Model for Biomedical Sensor Evaluation
T2 - 2022 44th Annual International Conference of the IEEE Engineering in Medicine & Biology Society (EMBC)
AU - Shahbazi, Fatemeh
AU - Esfahani, Mohammad Nasr
AU - Jabbari, Masoud
AU - Keshmiri, Amir
PY - 2022/9/8
Y1 - 2022/9/8
N2 - Metallic nanostructured-based biosensors provide label-free, multiplexed, and real-time detections of chemical and biological targets. Aluminum-based biosensors are favored in this category, due to their enhanced stability and profitability. Despite the recent advances in nanotechnology and the significant improvement in development of these biosensors, some deficiencies restrict their utilization. Hence a detailed insight into their behavior in different conditions would be crucial, which can be achieved with nanoscale numerical simulation. With this aim, an Aluminum-based biosensor is chosen to be analyzed with the help of all-atom molecular dynamics model (AA-MD), using large-scale atomic/molecular massively parallel simulator (LAMMPS). The surface properties and adsorption process through different flow conditions and various concentration of the target, are investigated in this study. In the future work, the results of this study will be used for developing a predictive model for surface properties of the biosensor. Clinical Relevance- The role of biosensors in clinical applications and early diagnosis is evident. This work provides a model for predicting the binding behavior of the target molecules on the biosensor surface in different conditions. Results demonstrate an increase in the adsorption of ethanol on the biosensor surface of 7% up to 80% with changing the velocity from 0.001 m/s to 1 m/s Although for cases with higher concentration this trend becomes complicated necessitating the implementation of machine learning models in the future works.
AB - Metallic nanostructured-based biosensors provide label-free, multiplexed, and real-time detections of chemical and biological targets. Aluminum-based biosensors are favored in this category, due to their enhanced stability and profitability. Despite the recent advances in nanotechnology and the significant improvement in development of these biosensors, some deficiencies restrict their utilization. Hence a detailed insight into their behavior in different conditions would be crucial, which can be achieved with nanoscale numerical simulation. With this aim, an Aluminum-based biosensor is chosen to be analyzed with the help of all-atom molecular dynamics model (AA-MD), using large-scale atomic/molecular massively parallel simulator (LAMMPS). The surface properties and adsorption process through different flow conditions and various concentration of the target, are investigated in this study. In the future work, the results of this study will be used for developing a predictive model for surface properties of the biosensor. Clinical Relevance- The role of biosensors in clinical applications and early diagnosis is evident. This work provides a model for predicting the binding behavior of the target molecules on the biosensor surface in different conditions. Results demonstrate an increase in the adsorption of ethanol on the biosensor surface of 7% up to 80% with changing the velocity from 0.001 m/s to 1 m/s Although for cases with higher concentration this trend becomes complicated necessitating the implementation of machine learning models in the future works.
KW - Aluminum
KW - Biosensing Techniques/methods
KW - Molecular Dynamics Simulation
KW - Nanostructures/chemistry
KW - Nanotechnology
U2 - 10.1109/EMBC48229.2022.9871498
DO - 10.1109/EMBC48229.2022.9871498
M3 - Conference contribution
C2 - 36086108
VL - 2022
T3 - Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
SP - 613
EP - 616
BT - 2022 44th Annual International Conference of the IEEE Engineering in Medicine & Biology Society (EMBC)
PB - IEEE
Y2 - 11 July 2022 through 15 July 2022
ER -