Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC.

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD and GROMACS programs as QM and MM engines, respectively.

Transitional care of young people with juvenile idiopathic arthritis in Italy: results of a Delphi consensus survey.

Objectives: To present the results of a Delphi consensus survey among Italian paediatric and adult rheumatologists on transitional care (TC) of young people (YP) with juvenile idiopathic arthritis (JIA).

Methods: A taskforce of 27 paediatric and adult rheumatologists evaluated the applicability of the 2016 EULAR/PReS recommendations for TC to the Italian rheumatology practice and healthcare system and formulated additional country-specific statements aimed to increase their suitability. After a two-round discussion, applicability of EULAR/PReS recommendations and agreement with newly-proposed statements were voted on a 0-10 scale (where 0 = no applicability/agreement and 10 = total applicability/agreement).

A new amido-phosphine of dichloroacetic acid as an active ligand for metals of pharmaceutical interest. Synthesis, characterization and tests of antiproliferative and pro-apoptotic activity.

We herein describe the synthesis and characterization of the new amido-phosphinic ligand 3,7‑bis(dichloroacetyl)‑1,3,7‑triaza‑5‑phosphabicyclo[3.3.1]nonane (DCP), a derivative of dichloroacetic acid (DCA), whose ability to reverse the suppressed mitochondrial apoptosis in cancer cells is known.

Modifications on the Amino-3,5-dicyanopyridine Core To Obtain Multifaceted Adenosine Receptor Ligands with Antineuropathic Activity.

A new series of amino-3,5-dicyanopyridines () was synthesized and biologically evaluated in order to further investigate the potential of this scaffold to obtain adenosine receptor (AR) ligands. In general, the modifications performed have led to compounds having high to good human (h) AAR affinity and an inverse agonist profile. While most of the compounds are hAAR-selective, some derivatives behave as mixed hAAR inverse agonists/A and A AR antagonists.

[SENTIERI: Epidemiological Study of Residents in National Priority Contaminated Sites. Fifth Report].

Introduction And Objectives: This volume provides an update of the health status of the populations living in the National Priority Contaminated Sites (NPCSs) included in the SENTIERI Project. This update is part of an epidemiological surveillance programme carried out in NPCSs, promoted by the Italian Ministry of Health as a further step of a project started in 2006, when the health status of residents in contaminated sites was first addressed within the National Strategic Program "Environment and Health". The Report focuses on five health outcomes: mortality, cancer incidence, hospital discharges, congenital anomalies, and children, adolescents and young adults' health.

Coagulation and Skin Autoimmunity.

Several lines of evidence indicate that the immune system, inflammation, and coagulation are simultaneously activated in autoimmune and immune-mediated skin diseases. Pro-inflammatory cytokines such as interleukin-6 and tumor necrosis factor-alpha induce the expression of the main initiator of coagulation, i.e.

FDM 3D Printing of Polymers Containing Natural Fillers: A Review of their Mechanical Properties.

As biodegradable thermoplastics are more and more penetrating the market of filaments for fused deposition modeling (FDM) 3D printing, fillers in the form of natural fibers are convenient: They have the clear advantage of reducing cost, yet retaining the filament biodegradability characteristics. In plastics that are processed through standard techniques (e.g.

Heavy oxygen recycled into the lithospheric mantle.

Magmas in volcanic arcs have geochemical and isotopic signatures that can be related to mantle metasomatism due to fluids and melts released by the down-going oceanic crust and overlying sediments, which modify the chemistry and mineralogy of the mantle wedge. However, the effectiveness of subduction-related metasomatic processes is difficult to evaluate because the composition of arc magmas is often overprinted by interactions with crustal lithologies occurring during magma ascent and emplacement. Here, we show unequivocal evidence for recycling of continental crust components into the mantle.

[Major gastrointestinal hemorrhage during anticoagulant therapy in patients with atrial fibrillation: when should treatment be resumed?].

In patients with atrial fibrillation (AF) under oral anticoagulant therapy (OAT), over half of the hemorrhagic complications occur in the gastrointestinal (GI) tract, with an incidence of 1-4% per year. This complication mainly involves older patients, often very compromised from the clinical point of view; mortality rates are not negligible, varying between 4% and 15%. The purpose of the present review was to evaluate the utility of resuming OAT after a major GI hemorrhage in patients with AF.

Human behavior and Homo-mammal interactions at the first European peopling: new evidence from the Pirro Nord site (Apricena, Southern Italy).

Recent functional and zooarchaeological studies conducted on the archeological finds of Pirro Nord (PN13) produced new, reliable data on early European hominid subsistence activities. The age of the site is estimated to be ~ 1.3-1.

OMERACT agreement and reliability study of ultrasonographic elementary lesions in osteoarthritis of the foot.

Objective: To evaluate the level of agreement on ultrasonographic (US) lesions among highly experienced sonographers as well as the intraobserver and interobserver reliability of inflammatory and structural US lesions in patients with osteoarthritis (OA) of the foot.

Methods: After a systematic literature review, a Delphi survey was performed to test definitions of US lesions in OA of the foot, including inflammatory lesions (ie, synovial hypertrophy [SH], joint effusion [JE], power Doppler signal [PD]), and structural abnormalities (ie, cartilage damage [CD] and osteophytes). Subsequently, the reliability of US in assessing the aforementioned lesions was tested on static images as well as during a live exercise.

First Report of the Italian Registry on Immune-Mediated Congenital Heart Block (Lu.Ne Registry).

Neonatal Lupus (NL) is a rare syndrome caused by placental transfer of maternal anti-SSA/Ro and anti-La/SSB autoantibodies to the fetus. The rarity of this condition requires the establishment of multidisciplinary registries in order to improve our knowledge. Inclusion criteria in this retrospective study were the maternal confirmed positivity for anti-SSA/Ro and/or anti-SSB/La antibodies, and the presence of II or III degree congenital heart block (CHB) or neonatal period (up to 27 days after birth).

[Vaccine co-administration in clinical practice].

Vaccines are biological products designed to induce a protective immune response, mimicking natural infection without the development of disease and / or complications. Combined vaccine administration and vaccines co-administration is a safe and effective practice, the benefits of which outweigh the disadvantages. The operators should assess individual variations for the completion of the vaccination schedule, which may be necessary in clinical practice, case by case.

Isolated teeth from La Ferrassie: Reassessment of the old collections, new remains, and their implications.

Objectives: We provide the description and comparative analysis of six new teeth from the site of La Ferrassie. Our goal is to discuss their taxonomic attribution, and to provide an updated inventory of Neandertal and modern human remains from La Ferrassie in their associated archeological context.

Materials And Methods: We use external and internal anatomy, classic morphometrics, and geometric morphometrics.

[Skin damage by tropospheric ozone].

Tropospheric (ground level) ozone (O) is a secondary pollutant, emerging from other pollutants in the sunshine. Exposure to O correlates with higher pulmonary and cardiovascular mortality and affects reproductive health and the central nervous system acutely and chronically. Skin might be a potentially overlooked target organ of ambient O.

Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors.

The clinical evidence for the success of tyrosine kinase inhibitors in combination with microtubule-targeting agents prompted us to design and develop single agents that possess both epidermal growth factor receptor (EGFR) kinase and tubulin polymerization inhibitory properties. A series of 6-aryl/heteroaryl-4-(3',4',5'-trimethoxyanilino)thieno[3,2- d]pyrimidine derivatives were discovered as novel dual tubulin polymerization and EGFR kinase inhibitors. The 4-(3',4',5'-trimethoxyanilino)-6-( p-tolyl)thieno[3,2- d]pyrimidine derivative 6g was the most potent compound of the series as an antiproliferative agent, with half-maximal inhibitory concentration (IC) values in the single- or double-digit nanomolar range.

High-flow oxygen therapy in tracheostomized patients at high risk of weaning failure.

Purpose: High-flow oxygen therapy delivered through nasal cannulae improves oxygenation and decreases work of breathing in critically ill patients. Little is known of the physiological effects of high-flow oxygen therapy applied to the tracheostomy cannula (T-HF). In this study, we compared the effects of T-HF or conventional low-flow oxygen therapy (conventional O) on neuro-ventilatory drive, work of breathing, respiratory rate (RR) and gas exchange, in a mixed population of tracheostomized patients at high risk of weaning failure.

MicroRNA Biomarkers for Patients With Muscle-Invasive Bladder Cancer Undergoing Selective Bladder-Sparing Trimodality Treatment.

Purpose: Trimodality therapy with maximal transurethral resection of bladder tumor and definitive chemoradiation reserving cystectomy for salvage of local recurrence is an accepted treatment alternative to upfront cystectomy for selected patients with muscle-invasive bladder cancer. There is a need for molecular biomarkers to predict which patients will respond to bladder preservation therapy.

Methods And Materials: We sought to identify biomarkers with the ability to predict response to chemoradiation and survival after selective bladder preservation therapy in a cohort of 40 patients using a microRNA profiling approach.

Ultra-trace determination of total mercury in Italian bottled waters.

Mercury (Hg) is a widespread, highly toxic persistent pollutant with adverse health effects on humans. So far, concentrations below the method detection limit have always been reported by studies on the concentration of mercury in bottled water when determined using instrumental analytical methods. These are often very expensive and are unaffordable for many laboratories.

1.9-million- and 2.4-million-year-old artifacts and stone tool-cutmarked bones from Ain Boucherit, Algeria.

East Africa has provided the earliest known evidence for Oldowan stone artifacts and hominin-induced stone tool cutmarks dated to ~2.6 million years (Ma) ago. The ~1.

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT.

An integrated multilevel approach is here built by combining classical molecular dynamic (MD) simulations, time-dependent density functional theory (TD-DFT) calculations, and solvation dynamics linear response (LR) analysis, and successively employed to investigate the optical properties and solvation structure of a prototypical heteroleptic Ru(II)-polypyridyl complex, widely employed in dye sensitized solar cells. The MD simulations are performed with an accurately parametrized intramolecular force field (FF), specifically derived from the quantum chemical (DFT) description of the molecule, both for its singlet and triplet ground states. Solvent effects, in ethanol (EtOH) and dimethyl sulfoxide (DMSO), are taken into account at different levels of approximation, going from a totally implicit description (polarizable continuum) to an hybrid explicit/implicit scheme.

In silico identification and characterization of a diverse subset of conserved microRNAs in bioenergy crop Arundo donax L.

MicroRNAs (miRNAs) are small non-coding RNA molecules involved in the post-transcriptional regulation of gene expression in plants. Arundo donax L. is a perennial C grass considered one of the most promising bioenergy crops.

Fetal Noncompaction Cardiomyopathy and Histologic Diagnosis of Spongy Myocardium: Case Report and Review of the Literature.

Noncompaction cardiomyopathy (NCCM) and left ventricular noncompaction (LVNC), in their isolated form, are rare cardiomyopathies. They are characterized by a thickened myocardium due to the presence of deep trabeculae recesses, and to thick trabeculae. This condition is associated with a variable clinical phenotype including heart failure, thromboembolism, and sudden death.