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Many questions concerning the biophysical and physiological properties ofskin are still open. Skin aging, permeability, dermal absorption, hydration anddrug transdermal delivery, are few examples of processes with its underlyingmechanisms unveiled. In this work we present a first-principles densityfunctional quantum atomistic model for single layer stratum corneum (SC) inorder to contribute to unveil the molecular interactions behind the skinproperties at this scale. The molecular structure of SC was modeled by anarchetype of its hygroscopic proteic portion inside of the corneocytes, thenatural moisturizing factor (NMF), coupled to glycerol molecules whichrepresent the lipid fraction of SC. The vibrational spectra was calculated andcompared to Fourier-Transform Infrared Absorption spectroscopy (FTIR)experimental data obtained on animal model of SC. We noticed that bands in thefingerprint region (800-1800 cm$^{-1}$) were correctly assigned. Moreover, ourcalculations revealed the existence of two coupled vibration between hydroxylgroup of lipid and NMF methylene (1120 and 1160 cm$^{-1}$), which are ofspecial interest since they probe the lipid-amino acid coupling. The model wasalso able to predict the shear modulus of dry SC in excellent agreement withthe reported value on literature. Others physical/chemical properties could becalculated exploring the chemical accuracy and molecular resolution of ourmodel. Research in dermatology, cosmetology, and biomedical engineering in thespecific topics of drug delivery and/or mechanical properties of skin areexamples of fields that would potentially take advantage of our approach.

An Atomistic First-Principles Density Functional Theory Model for Single Layer Dry \textit{Stratum Corneum}