Molecular Dynamics Model for Developing Wearable Biosensors

Eccrine sweat has emerged as a biomarker rich biofluid, motivating research in the development of wearable sensors for detection of various analytes such as glucose. Given the trace quantities of these analytes, a computational model to investigate the impact of solvents, interference of species, and temperature conditions will aid the development of these highly specific and sensitive biosensors. We present a comprehensive molecular model incorporating candidate bioreceptor, target ligand, and gold substrate in an eccrine sweat solution. This model considers both protein dynamics and explicit solvent calculations, thus bridging the gap between computational models and experimental sensor development. Our model can assess the impact of immobilizing the bioreceptor onto a gold electrode substrate, concerning tertiary structural changes that may influence the binding site, subsequently affecting the binding affinity with the target ligand. These findings illustrate the utility of this model during development of future wearable biosensors illustrated via a glucose wearable sweat biosensor.