Multiscale Simulation of Adsorption Based Microcantilever Biosensors for Radiation Exposure Effects

Area of Science:

• Biomolecular Engineering
• Nanotechnology
• Computational Biology

Background:

• Focuses on biological measurements using molecular interactions.
• Utilizes FLT3 as a biomarker for radiation exposure.
• Experimental sensing of vancomycin validates numerical methods.

Purpose of the Study:

• To develop modeling procedures for predicting biosensor data.
• To simulate molecular interactions and micro-mechanical effects using multiscale modeling.
• To calculate the surface traction of a microcantilever biosensor.

Main Methods:

• Molecular dynamics simulation of adsorption using classical mechanics.
• Sequential information transfer between physical parameters of different scales.
• Numerical thermodynamics to derive macro-mechanical deflection from nano-scale particle behavior.

Main Results:

• Simulation method shows less than 20% deviation from experimental vancomycin sensing data.
• Calculated sensor accuracy based on FLT3 is 0.054 standard deviation.
• Achieved approximately one micrometer deflection at saturation, measurable by conventional methods.

Conclusions:

• Established a scaled correlation between sensor response (tip deflection) and biomarker amount.
• Provides data for designing sensors to measure cosmic radiation's impact on the human body.
• Further research needed to correlate solution concentration with adsorbed molecules.