Development of an insilico model of eccrine sweat using molecular modelling techniques

Abstract Exploring eccrine sweat as an ideal surrogate diagnostic biofluid for physiological and metabolic biomarkers, which are indicators of human health and performance, is an area of significant research interest. These biomarkers correlate well with blood plasma and candidate analytes such as glucose which require periodic monitoring are of particular interest. An insilico model of eccrine sweat can assist in the development these biosensors. In this regard, molecular modelling can be employed to observe the most fundamental interactions. Here, we determine a suitable molecular model for building eccrine sweat. The basic components of sweat are water and sodium chloride, in which glucose and other analytes are present in trace quantities. Given the wide range of water models available in the molecular dynamics space, in this study, we first validate the water models. We use three compounds to represent the base to build bulk sweat fluid and validate the force fields. We compare the self-diffusivity of water, glucose, sodium, and chloride ions as well as bulk viscosity values with the existing literature. This validated model is made available and can serve as an aid for de novo development of biosensors by further addition of other analytes via simulations to expedite their development.