Eccrine Sweat Molecular Model for Development of de novo Biosensors

In this paper, we present a validated, novel, in silico molecular dynamics (MD) model of eccrine sweat with approx. 35k atoms developed using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) program. CHARMMS36m force field for constituent atoms and SPC/E water model are used to develop this model. The model outputs transport properties such as self-diffusivity computed using mean squared displacement and bulk viscosity computed via Green-Kubo correlations, which are compared with existing literature values and experimental studies and presented. This validated model is intended to serve as a tool to develop eccrine sweat based biosensors.