GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code.

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

Poorly Differentiated Thyroid Carcinoma: Single Centre Experience and Review of the Literature.

There is controversy in the literature regarding a distinct subset of thyroid carcinoma whose histologically classification falls between well-differentiated and anaplastic carcinomas, previously identified as 'poorly differentiated thyroid carcinoma' (PDTC), or 'insular carcinoma', in view of the peculiar morphological characteristics of the cell groupings. The correct diagnosis and treatment of this entity have important prognostic and therapeutic significance. In this review, we describe the epidemiology, diagnosis, and management of PDTC and report our single centre experience to add to the limited evidence existing in the literature.

PTH after Thyroidectomy as a Predictor of Post-Operative Hypocalcemia.

Post-thyroidectomy hypocalcemia is a frequent complication with significant morbidity, and has been shown to increase hospital stay and readmission rates. The evaluation of serum parathyroid hormone (PTH) levels after thyroidectomy represents a reliable method to predict post-thyroidectomy hypocalcemia, but it remains infrequently used. This retrospective study investigates serum PTH values 3 h after thyroidectomy as a predictor of hypocalcemia.

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids.

Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. We report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition, suggesting opportunities for producing these structures in a variety of new systems.

The Effect of Sleeve Gastrectomy on Oxidative Stress in Obesity.

High concentrations of free radicals are present in the blood of obese patients. Free radicals are associated with endothelial dysfunction, diabetes, and neoplastic transformation, all conditions that are closely related to obesity. The purpose of our study was to determine whether bariatric surgery modifies the production of free radicals in obese patients.

Metabolomic Reprogramming Detected by H-NMR Spectroscopy in Human Thyroid Cancer Tissues.

Thyroid cancer cells demonstrate an increase in oxidative stress and decreased antioxidant action, but the effects of this increased oxidative stress on cell function remain unknown. We aimed to identify changes in the metabolism of thyroid cancer cells caused by oxidative stress, using proton nuclear magnetic resonance (H-NMR) spectroscopy. Samples of thyroid cancer and healthy thyroid tissue were collected from patients undergoing thyroidectomy and analyzed with H-NMR spectroscopy for a wide array of metabolites.

Nipple-Sparing Mastectomy Long-Term Outcomes: Early and Late Complications.

: The surgical choice treatment of the breast cancer mostly depends on the stage of the disease. In the last years, breast cancer surgery has moved from being destructive to being more respectful of the anatomical and physiological integrity of the gland. The aim of the breast surgery should be finalized to obtain the best aesthetic and functional results, respecting the principles of oncologic radicality.

Factors Influencing Epigenetic Mechanisms: Is There A Role for Bariatric Surgery?

Epigenetics is the interaction between the genome and environmental stimuli capable of influencing gene expression during development and aging. A large number of studies have shown that metabolic diseases are highly associated with epigenetic alterations, suggesting that epigenetic factors may play a central role in obesity. To investigate these relationships, we focus our attention on the most common epigenetic modifications that occur in obesity, including DNA methylation and post-translational modifications of histones.

Spontaneous transdiaphragmatic intercostal hernia: clinical considerations and management.

Most diaphragmatic ruptures are due to the traumatic or penetrating injury, while the spontaneous diaphragmatic rupture is considered uncommon. The spontaneous transdiaphragmatic hernia is a consequence of violent coughing, vomiting that increase the thoracoabdominal pressure causing the diaphragmatic rupture. Even rarer is the concomitant prolapse of abdominal viscera into the thoracic subcutis through the chest wall, a condition known as spontaneous transdiaphragmatic intercostal hernia.

The surgical management of locally advanced well-differentiated thyroid carcinoma: changes over the years according to the AJCC 8th edition Cancer Staging Manual.

Background: Well-differentiated thyroid carcinoma is defined as locally advanced in the presence of an extra thyroid extension, e.g., when the surrounding structures such as the trachea, larynx, esophagus and main blood vessels are invaded by cancer.

Hexatic smectic phase with algebraically decaying bond-orientational order.

The hexatic phase predicted by the theories of two-dimensional melting is characterized by the power-law decay of the orientational correlations, whereas the in-layer bond orientational order in all the hexatic smectic phases observed so far was found to be long range. We report a hexatic smectic phase where the in-layer bond orientational correlations decay algebraically, in quantitative agreement with the hexatic ordering predicted by the theory for two dimensions. The phase was formed in a molecular dynamics simulation of a one-component system of particles interacting via a spherically symmetric potential.

Automated classification of focal breast lesions according to S-detect: validation and role as a clinical and teaching tool.

Purpose: To assess the diagnostic performance and the potential as a teaching tool of S-detect in the assessment of focal breast lesions.

Methods: 61 patients (age 21-84 years) with benign breast lesions in follow-up or candidate to pathological sampling or with suspicious lesions candidate to biopsy were enrolled. The study was based on a prospective and on a retrospective phase.

Diagnosis and management of a mediastinal ectopic thyroid laying on the right bronchus: case report and review of literature.

Background: The mediastinal ectopic thyroid is very rare, accounting for less than 1% of all cases of ectopic thyroid tissue. The differential diagnoses with other diseases such as lymphomas, thymic tumors and dermoid cysts is mandatory, in fact each one, needs different management and treatment.

Case Presentation: Here, we discuss a rare case of mediastinal ectopic thyroid presenting with a paratracheal mass laying on the right bronchus without symptoms.

A possible role for selenoprotein glutathione peroxidase (GPx1) and thioredoxin reductases (TrxR1) in thyroid cancer: our experience in thyroid surgery.

Background: Oxidative stress is responsible for some alterations in the chemical structure and, consequently, in the function of proteins, lipids, and DNA. Recent studies have linked oxidative stress to cancers, particularly thyroid cancer, but the mechanisms remain unclear. Here, we further characterize the role of oxidative stress in thyroid cancer by analyzing the expression of two selenium antioxidant molecules, glutathione peroxidase (GPx1) and thioredoxin reductase (TrxR1) in thyroid cancer cells.

Absorption, metabolism and protective role of fruits and vegetables polyphenols against gastric cancer.

Growing evidence links free radicals to the aging processes, degenerative diseases and cancer, underlying the important role played by some antioxidants, as polyphenols, present in fruits and vegetables, which seem able to counteract the toxic effects induced by oxidative stress. The gastrointestinal tract is continuously exposed to oxidant and antioxidant substances and, in particular in this district, the food rich in antioxidants could exert a protective effect against the risk of cancer. Polyphenols have a direct protective effect on the gastrointestinal tract, detoxifying the Reactive Oxygen Species (ROS) and Reactive Nitrogen Species (RNS), preserving antioxidant proteins and complexing metals.

A smectic dodecagonal quasicrystal.

We report a solid smectic phase that exhibits dodecagonal global order. It is composed of axially stacked hexagonally ordered particle layers, and its 12-fold rotational symmetry induced by the 30° rotation of adjacent layers with respect to each other. A quasicrystal was produced in a molecular-dynamics simulation of a single-component system of particles interacting via a spherically-symmetric potential.

Formation of a columnar liquid crystal in a simple one-component system of particles.

We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling from a low-density isotropic liquid state the simulated system underwent a weak first order phase transition which produced a liquid crystal phase composed of parallel particle columns arranged in a hexagonal pattern in the plane perpendicular to the column axis. The particles within columns formed a liquid structure and demonstrated a significant intracolumn diffusion.

Spider surgical system versus multiport laparoscopic surgery: performance comparison on a surgical simulator.

Background: The rising interest towards minimally invasive surgery has led to the introduction of laparo-endoscopic single site (LESS) surgery as the natural evolution of conventional multiport laparoscopy. However, this new surgical approach is hampered with peculiar technical difficulties. The SPIDER surgical system has been developed in the attempt to overcome some of these challenges.

Formation of a new archetypal Metal-Organic Framework from a simple monatomic liquid.

We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its structure analysis demonstrates that the crystal can be described by a net with a topology that belongs to the class of topologies characteristic of the Metal-Organic Frameworks (MOFs). The observed net is new, and it is now included in the Reticular Chemistry Structure Resource database.

Decrease of asymmetric dimethyl arginine after anti-TNF therapy in patients with rheumatoid arthritis.

Chronic inflammatory diseases such as rheumatoid arthritis (RA) are associated with accelerated atherosclerosis and increased morbidity and mortality for cardiovascular events. Asymmetric dimethyl arginine (ADMA), an endogenous inhibitor of nitric oxide synthase, contributes to the impairment of endothelial function, the earlier and reversible stage of atherosclerotic plaque formation. Since tumor necrosis factor (TNF) inhibits enzymatic degradation of ADMA, anti-TNF agents could restore its physiological level.

Perioperative care in elderly patients undergoing thyroid surgery.

The features of western world population are rapidly changing. The increment geriatric population obliges clinicians to implement specific recommendations and guidelines to manage these patients. In the field of thyroid surgery, when indications are represented by benign conditions, surgeons and endocrinologists tent to avoid surgery for the increased perioperative risks in the over 70 year old population.

Formation of the smectic-B crystal from a simple monatomic liquid.

We report a molecular dynamics simulation demonstrating that the smectic-B crystalline phase (Cry-B), commonly observed in mesogenic systems of anisotropic molecules, can be formed by a system of identical particles interacting via a spherically symmetric potential. The Cry-B phase forms as a result of a first-order transition from an isotropic liquid phase upon isochoric cooling at appropriate number density. Its structure, determined by the design of the pair potential, corresponds to the Cry-B structure formed by elongated particles with the aspect ratio 1.

Effect of therapeutic inhibition of TNF on circulating endothelial progenitor cells in patients with rheumatoid arthritis.

Endothelial dysfunction has been detected in RA patients and seems to be reversed by control of inflammation. Low circulating endothelial progenitor cells (EPCs) have been described in many conditions associated with increased cardiovascular risk, including RA. The aim of this study was to investigate the effect of inhibition of TNF on EPCs in RA patients.