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.