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Eccrine Sweat Molecular Model for Development of de novo Biosensors
Journal
Proceedings of the Annual International Conference of the IEEE Engineering in Medicine and Biology Society, EMBS
ISSN
1557170X
Date Issued
2022-01-01
Author(s)
Deshpande, Parijat
Ravikumar, Bharath
Tallur, Siddharth
Paul, Debjani
Rai, Beena
Abstract
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.
Volume
2022-July