Abstract The integrity of cellular membranes is critical for the functionality axons. Failure axonal (plasma membrane and/or myelin sheath) can be origin neurological diseases. two differ in content sphingomyelin and galactosylceramide lipids. We investigate relation between lipid bilayer structural-mechanical properties, to better understand dependency properties on composition. A sphingomyelin/phospholipid/cholesterol used mimic a plasma galactosylceramide/phospholipid/cholesterol sheath....

Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular dynamics - metadynamics methodology, have been analyzed using statistical machine learning approaches. Multiple unsupervised algorithms (principal component analysis, agglomerative clustering, K-means) as well supervised linear nonlinear regression (linear regression, AdaBoost ensemble learning, artificial neural network)...

The use of carbon-based nanomaterials is tremendously increasing in various areas technological, bioengineering, and biomedical applications. functionality can be further broadened via chemical functionalization carbon nanomaterial surfaces. On the other hand, concern rising on possible adverse effects when are taken up by biological organisms. In order to contribute into understanding interactions with matter, we have investigated adsorption small biomolecules using enhanced sampling...

Traumatic brain injuries are a leading cause of morbidity and mortality worldwide. With almost 50% traumatic being related to axonal damage, understanding the nature cellular level impairment is crucial. Experimental observations have so far led formulation conflicting theories regarding primary injury mechanism. Disruption axolemma, or alternatively cytoskeletal damage has been suggested mainly as trigger. However, mechanoporation thresholds generic membranes seem not overlap with...

Abstract Diffuse axonal injury (DAI) is the pathological consequence of traumatic brain (TBI) that most all requires a multiscale approach in order to be, first, understood and then possibly prevented. While fact mechanical insult usually happens at head (or macro) level, consequences affect structures cellular microlevel). The quest for tolerances has so far been addressed both with experimental computational approaches. On one hand, presents challenges connected temporal spatial resolution...

Zinc oxide nanostructures are used in an ever increasing line of applications technology and biomedical fields. This requires a detailed understanding the phenomena that occur at surface particularly aqueous environments contact with biomolecules. In this work, we ab initio molecular dynamics (AIMD) simulations to determine structural details ZnO surfaces water develop general transferable classical force field for hydrated surfaces. AIMD show molecules dissociate near unmodified surfaces,...

Around half of the traumatic brain injuries are thought to be axonal damage. Disruption cellular membranes, or alternatively cytoskeletal damage has been suggested as possible injury trigger. Here, we have used molecular models a better insight on structural and mechanical properties axon sub-cellular components. We modelled myelin sheath node Ranvier lipid bilayers at coarse grained level. built ex-novo model for myelin. Lipid composition saturation were based available experimental data....

A polarizable force field has been developed for molecular dynamics simulations of titanium dioxide in an aqueous environment. The uses the standard functional form with additional term accounting polarizability, i.e., induction interaction, and derived exclusively from ab initio calculations by partitioning electron density. Polarizability is described using Drude oscillator model where each non-hydrogen atom represented two point charges connected a harmonic potential. It demonstrated that...

Abstract Traumatic brain injuries are a leading cause of morbidity and mortality worldwide. With almost 50% traumatic being related to axonal damage, understanding the nature cellular level impairment is crucial. Experimental observations have so far led formulation conflicting theories regarding primary injury mechanism. Disruption axolemma, or alternatively cytoskeletal damage has been suggested mainly as trigger. However, mechanoporation thresholds generic membranes seem not overlap with...