Effect of Protein-Polarized Ligand Charges on Relative Protein Ligand Binding Affinities.

A major challenge in computer-aided drug design is predicting relative binding energies of different molecules to a target protein using fast and accurate free-energy calculation methods. Free-energy calculations are primarily computed by utilizing classical molecular dynamics simulations based on all-atom force fields (FF) to model the interactions in the system. The present standard classical all-atom FFs contain fixed partial charges on the atoms, and hence electrostatic interactions are modeled between them.

Nephrology Partnership for Advancing Technology in Healthcare (N-PATH) program: the teachers' perspective.

The N-PATH (Nephrology Partnership for Advancing Technology in Healthcare) program concluded with the 60th European Renal Association 2023 Congress in Milan, Italy. This collaborative initiative aimed to provide advanced training in interventional nephrology to young European nephrologists. Funded by Erasmus+ Knowledge Alliance, N-PATH addressed the global burden of chronic kidney disease (CKD) and the shortage of nephrologists.

The optimal induction timing in prelabor rupture of membranes: a retrospective study.

Objective: Term prelabour rupture of membrane (PROM) occurs in 8% of term deliveries, but it is unclear when to initiate induction. Our objective was to assess the optimal timing of oxytocin induction in the management of term PROM in terms of maternal and neonatal outcomes.

Methods: A retrospective cohort study was performed at a single tertiary care center from 2010 to 2020.

Single probe light reflectance spectroscopy and parameter spectrum feature extraction in experimental skin cancer detection and classification.

Skin cancer, an anomalous development of skin cells in the epidermis, is among the most common types of cancer worldwide. Because of its clinical importance and to improve early diagnosis and patient management, there is an urgent need to develop noninvasive, accurate medical diagnostic tools. To this aim, light reflectance spectroscopy over the visible and near-infrared spectral range (400-1000 nm) based on a single-fiber six-around-one optical probe was applied to extract nine features used for diagnostics.

Single probe diffuse reflectance spectroscopy to assess the effect of sarcopoterium spinosum treatment on the cerebral tissue properties of ApoE knockout mouse.

In this work, diffuse near-infrared light reflectance spectroscopy based on a single optical probe, contains central single collection fiber surrounded by a circular array of illumination fibers, was used to quantify cerebral tissue properties in ApoE knockout mice following Sarcopoterium spinosum treatment. Sarcopoterium spinosum, also known as Thorny burnet, is a Mediterranean plant widely used as a traditional therapy for the treatment of a variety of pathologies, primarily type 2 diabetes mellitus (T2D). While it's efficacy in the treatment of T2D, and of other components of metabolic syndrome, have already been validated by us, the aim of this study was to investigate the effects of Sarcopoterium spinosum extract (SSE) on dyslipidemia and vascular functions.

Carpal tunnel syndrome in patients with arteriovenous fistula for haemodialysis: A narrative review of the current literature.

The ideal choice of vascular access in patients requiring haemodialysis is an arteriovenous fistula. However, an important often under-reported complication encountered at follow-up is symptoms of tingling or numbness in the hand. This may represent carpal tunnel syndrome, impairment of the median nerve as it traverses through the carpal tunnel at the wrist by focal compression of this nerve.

Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment.

Pyruvic acid is abundant in the atmosphere and in seawater, being a decay product of living organisms. Although very small in size (10 atoms), pyruvic acid exhibits conformational complexity in the gas phase and in solution, which is reflected in the UV spectrum. The gas phase UV spectrum of pyruvic acid differs from the spectrum of pyruvic acid in water.

Impact of pH and NaCl and CaCl Salts on the Speciation and Photochemistry of Pyruvic Acid in the Aqueous Phase.

Recent studies have shown that pyruvic acid can produce higher-molecular-weight compounds upon irradiation in the aqueous phase. These compounds can contribute to the formation of secondary organic aerosols. There have been several previous studies on the effect of ionic strength on the photochemistry of pyruvic acid; however, few of them investigated the effects of marine relevant salts such as NaCl and CaCl.

Decreased cerebral blood flow and hemodynamic parameters during acute hyperglycemia in mice model observed by dual-wavelength speckle imaging.

In this study, we use dual-wavelength optical imaging-based laser speckle technique to assess cerebral blood flow and metabolic parameters in a mouse model of acute hyperglycemia (high blood glucose). The effect of acute glucose levels on physiological processes has been extensively described in multiple organ systems such as retina, kidney, and others. We postulated that hyperglycemia also alters brain function, which in turn can be monitored optically using dual-wavelength laser speckle imaging (DW-LSI) platform.

Molecular Dynamics of Photoinduced Reactions of Acrylic Acid: Products, Mechanisms, and Comparison with Experiment.

The photochemistry of acrylic acid is of considerable atmospheric importance. However, the mechanisms and the time scales of the reactions involved are unknown. In this work, the products, yields, and reaction pathways of acrylic acid photochemistry are investigated theoretically by molecular dynamics simulations on the ππ* excited state.

DMAP-assisted sulfonylation as an efficient step for the methylation of primary amine motifs on solid support.

Several multistep strategies were developed to ensure single methylation of amines on solid support. These strategies rely on the introduction of the -NBS protecting/activating group as a key step. We found that the state-of-the-art strategies fail for the methylation of several primary amine motifs, largely due to inefficient sulfonylation.

Stent grafts for treatment of cannulation zone stenosis and arteriovenous graft venous anastomosis.

Stent grafts (SGs) are widely used for treatment of failing vascular accesses, fistulas and grafts. The mechanical barrier of the covered stent prevents in-stent stenosis and can be used to effectively correct ruptured vein and aneurysms. Treatment of cannulation zone stenosis with SG can be justified when its use is obligatory, in order to prevent total access loss.

General, regional or local anesthesia for successful radial cephalic arteriovenous fistula.

Autogenous fistulas and in particular radiocephalic fistulas are recommended as the first vascular access for hemodialysis. Unfortunately, the rates of early failure and non-maturation are very high. For more than a decade, brachial plexus block has been proposed as the anesthesia of choice for fistula creation due to its beneficial sympathectomy-like effect, causing vasodilation and attenuation of spasm.

Photochemistry of Thin Solid Films of the Neonicotinoid Imidacloprid on Surfaces.

Imidacloprid (IMD) is the most widely used neonicotinoid insecticide found on environmental surfaces and in water. Analysis of surface-bound IMD photolysis products was performed using attenuated total reflectance Fourier transfer infrared (ATR-FTIR) analysis, electrospray ionization (ESI-MS), direct analysis in real time mass spectrometry (DART-MS), and transmission FTIR for gas-phase products. Photolysis quantum yields (ϕ) for loss of IMD were determined to be (1.

Photochemical Reactions of Cyclohexanone: Mechanisms and Dynamics.

Photochemistry of carbonyl compounds is of major importance in atmospheric and organic chemistry. The photochemistry of cyclohexanone is studied here using on-the-fly molecular dynamics simulations on a semiempirical multireference configuration interaction potential-energy surface to predict the distribution of photoproducts and time scales for their formation. Rich photochemistry is predicted to occur on a picosecond time scale following the photoexcitation of cyclohexanone to the first singlet excited state.

Heparin-bonded expanded polytetrafluorethylene grafts in hemodialysis access.

When options for autologous arteriovenous (AV) fistulas have been fully exhausted, AV grafts continue to play an important role in access creation for hemodialysis, offering long-term hemodialysis access that is a better alternative to central vein catheters. The drawbacks of AV grafts are their poor patency, infection and higher cost. Their main advantages are that they are widely available, are easy to create, and mature early.

A prospective randomized study of heparin-bonded graft (Propaten) versus standard graft in prosthetic arteriovenous access.

Objective: Prosthetic grafts continue to be required for hemodialysis access when the options for native fistulas have been exhausted. The inferior long-term patency of grafts makes the possibility of preventing occlusion with heparin-bonded grafts an attractive alternative. We carried out a prospective randomized study to compare the patency of standard grafts with heparin-bonded grafts.

Patient safety: the doctor's perspective.

Medical errors can be defined as the failure of a planned action to be completed as intended or the use of a wrong plan to achieve an aim. Beyond their economic cost and their cost in human lives, errors cause loss of trust in the healthcare system by patients and diminished satisfaction by both patients and health professionals. There are many evidence-based safety-oriented behaviours and interventions that are easily implemented, such as ultrasound-guided central venous catheter insertion, prevention of catheter-related bloodstream infection and more.

Upper limb grafts for hemodialysis access.

Arteriovenous (AV) grafts are required for hemodialysis access when options for native fistulas have been fully exhausted, where they continue to play an important role in hemodialysis patients, offering a better alternative to central vein catheters. When planning autogenous accesses using Doppler ultrasound, adequate arterial inflow and venous outflow must be consciously preserved for future access creation with grafts. Efforts to improve graft patency include changing graft configuration, graft biology and hemodynamics.

The patient's role in patient safety and the importance of a dedicated vascular access team.

The role of dialysis patients in ensuring their own safety throughout the process of vascular access construction should be far from negligible. Patients can make important contributions to their safety starting in the predialysis stage, via vascular access construction and through the experience of chronic hemodialysis. Currently, patients assume a passive role and their empowerment requires both patients and caregivers to overcome many personal and cultural barriers, thus encouraging safety-related behavior.

Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces.

CONSPECTUS: Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed.

Photochemistry of aldehyde clusters: cross-molecular versus unimolecular reaction dynamics.

The unimolecular photochemistry of aldehydes has been extensively studied, both experimentally and computationally. However, less is known about the role of cross-molecular photochemical processes in the condensed-phase photolysis of aldehydes. The triplet-state photochemistry of pentanal in its pentameric (n = 5) cluster was investigated as a model for photochemical reactions of aliphatic aldehydes in atmospheric aerosols.

Vascular access in hemodialysis patients older than 80 years.

Objective: There is a worldwide surge in numbers of elderly people requiring hemodialysis accompanying the prevailing increase in longevity. There is a trend for central venous catheters to be preferentially placed in elderly patients, whereas others recommend routine use of grafts for surgical access. In our center, age has not been a consideration in deciding to construct arteriovenous access for hemodialysis.