Related papers: An Atomistic First-Principles Density Functional T…
The Stratum Corneum (SC), the outermost layer of skin, comprises rigid corneocytes (keratin filled dead cells) in a specialized lipid matrix. The continuous lipid matrix provides the main barrier against uncontrolled water loss and invasion…
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 indoor air chemistry requires accurate representations not…
We present atomistic molecular dynamics results for fully hydrated bilayers composed of ceramide NS-24:0, free fatty acid 24:0 and cholesterol, to address the effect of the different components in the stratum corneum (the outermost layer of…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
The outermost layer of skin, the stratum corneum (SC), comprises rigid corneocytes in a layered lipid matrix. Using atomistic simulations we find that the equilibrium phase of the SC lipids is inverse micellar. A model of the corneocyte is…
Stratum corneum, the outermost layer of skin, consists of keratin filled rigid non-viable corneocyte cells surrounded by multilayers of lipids. The lipid layer is responsible for the barrier properties of the skin. We calculate the excess…
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 in crowded environments. Kinetic models have been developed…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Under appropriate conditions, mixtures of cationic and neutral lipids and DNA in water condense into complexes in which DNA strands form local 2D smectic lattices intercalated between lipid bilayer membranes in a lamellar stack. These…
We introduce a new model of the human corneal stroma, regarded as a fluid-saturated continuum, able to describe surface flattening and thickness thinning observed in several pathological conditions. In contrast with more common approaches…
The epidermis is the outermost layer of the skin, and it plays a crucial role in protecting the body from external insults such as UV radiation and physical trauma. The stratum corneum is the topmost layer of the epidermis, composed of dead…
Maintenance of epidermal thickness is critical to the barrier function of the skin. Decreased tissue thickness, specifically in the stratum corneum (the outermost layer of the tissue), causes discomfort and inflammation, and is related to…
Vibrational spectroscopy has been widely employed to unravel physical-chemical properties of biological systems. Due to its high sensitivity to monitor real time "in situ" changes, Raman spectroscopy has been successfully employed, e.g., in…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
Motivated by recent findings on the separability of optical potentials that are derived from folding off-shell densities with off-shell nucleon-nucleon amplitudes, we study the off-shell character of one-body density matrices created within…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…
Through ensemble learning with multitasking and complex connection neural networks, we aggregated nuclear properties, including ground state charge radii, binding energies, and single-particle state information obtained from the Kohn-Sham…
The low energy regime of Quantum Chromodynamics (QCD) presents enormous challenges due to its large coupling. Effective field theories, like the Skyrme model, are useful approaches to study properties of strong interaction at hadronic…
In behavioral health informatics, inferring an individual's psychological state from physiological and behavioral data is fundamental. A key physiological signal in this endeavor is electrodermal activity (EDA), often quantified as skin…