This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with...

A new protocol is presented for precise measurements of titanium isotopes in natural samples. Titanium was separated via ion-exchange and extraction chromatography in two stages. Tests on Ti standard solutions show that isobaric interferences from Ca, V, and Cr can be adequately corrected, as long as these elements are present at atomic ratios of Ca/Ti < 20, V/Ti < 2, and Cr/Ti < 0.1. Furthermo...

Tonic immobility (TI) is an innate defensive behavior elicited by physical restriction and postural inversion, and is characterized by a profound and temporary state of motor inhibition. The participation of the periaqueductal gray matter (PAG) in TI modulation has previously been described. In addition, the excitatory amino acids (EAA) are important mediators involved in the adjustment of seve...

The clostridial neurotoxin-insensitive soluble N-ethylmaleimide-sensitive factor attachment protein (SNAP) receptors, tetanus neurotoxin-insensitive (TI)-vesicle-associated membrane protein (VAMP)/VAMP7, SNAP23, and syntaxin 3 have recently been implicated in transport of exocytotic vesicles to the apical plasma membrane of epithelial cells. This pathway had been shown previously to be insensit...

Surface modification of titanium implants is used to enhance osseointegration. The study objective was to evaluate five modified titanium surfaces in terms of cytocompatibility and pro-osteogenic/pro-angiogenic properties for human mesenchymal stromal cells: amorphous microporous silica (AMS), bone morphogenetic protein-2 immobilized on AMS (AMS + BMP), bio-active glass (BAG) and two titanium c...

PURPOSE Although the laser has become one of the most commonly used tools for implant dentistry, research is lacking on whether or not the laser causes any changes on the surface of titanium (Ti) implants. The present study analyzed the morphology, composition, crystal structure, and surface roughness changes of machined and anodized Ti surfaces, irradiated with erbium chromium-doped yttrium-sc...

This study investigates the adsorption and reactions of the monomer and dimer of B(OH)3 on a TiO2 anatase (101) surface by first-principles calculations based on the density functional theory and pseudopotential method. On the clean surface, the most stable adsorption structure for B(OH)3 is a molecular monodentate configuration with one hydrogen bonded to a neighboring surface bridging oxygen....

This study reports the deposition of nanostructured Ti films on Co-Cr substrates to improve their surface characteristics and biocompatibility. The microstructure of the Ti films was controlled by application of negative substrate bias voltages. The surface roughness of Co-Cr implants was increased significantly after Ti coatings. The nanostructured Ti films are found to improve osteointergrati...

Let E be a uniformly convex Banach space and K be a nonempty closed convex subset of E. Let {Ti}i=1 be N nonexpansive self-mappings of K with F = ∩i=1F (Ti) ̸= ∅ (here F (Ti) denotes the set of fixed points of Ti). Suppose that one of the mappings in {Ti}i=1 is semi-compact. Let {αn} ⊂ [δ, 1 − δ] for some δ ∈ (0, 1) and {βn} ⊂ [τ, 1] for some τ ∈ (0, 1]. For arbitrary x0 ∈ K, let the sequence {x...