3 papers
cond-mat.soft2026
A Residence-Time Approach for Determining Position-Dependent Diffusivities from Biased Molecular Simulations
Rinto Thomas, Praveen Ranganath Prabhakar, Michael von Domaros
Position-dependent diffusivities are central parameters in reduced stochastic descriptions of molecular transport in heterogeneous environments, but their reliable estimation from…
cond-mat.soft2025
Modeling Diffusion and Permeation Across the Stratum Corneum Lipid Barrier
Rinto Thomas, Praveen Ranganath Prabhakar, Douglas J. Tobias +1
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence i…
cond-mat.soft2025
Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation
Rinto Thomas, Praveen Ranganath Prabhakar, Douglas J. Tobias +1
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semi-volatile carbonyl compounds that contribute largely to indoor air pollution…