Medical University of Sofia

Tips and Tricks for Small Molecule and Force Field Parametrization

In order to be productive in drug design and materials science, molecular dynamics force fields need to possess quality and fidelity that allow researchers to observe phenomena in simulation before observing them in experiment. The inverse scenario parameters and force fields tha...

MolecularStriptease of a Thiadiazolopyrimidine HitYields a Streamlined, Artifact-Free NADPH Mimic for NOX Inhibition

Abstract The convergence of oxidative stress and inflammation drives neurodegeneration and cancer, positioning NADPH oxidases (NOXs) as critical therapeutic targets. Starting from the polyfunctional thiadiazolopyrimidine hit 1, we systematically truncated its peripheral arms to m...

Micro-CT Assessment of Dentin Mineral Density and Furcation Morphology in Primary First and Second Molars

Background/Objectives: The furcation region of primary molars is a critical anatomical zone with high clinical relevance in endodontics and restorative dentistry due to its proximity to the pulp chamber and potential accessory canal communications. This study aimed to quantitativ...