Bulgarian Academy of Sciences

Geometry-Based Description for Hydrogen Bond Organization in Small Water Clusters Derived from Spectroscopic and Quantum Chemical Data

Hydrogen-bond organization plays a central role in determining the structure and properties of water from molecular to macroscopic scales. In this study, we propose a geometry-based descriptor for small hydrogen-bonded water clusters, (H2O)n, with n = 2–6. The central element of...

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...

Preface for “Applications of Differential Equations in Sciences”

Differential equations have many applications in different fields of science [...]

Bacterial Community Structure and Heavy Metal Adaptation in Soils from a Gold–Copper Mining Area in Bulgaria

Heavy metal/loid (HM) pollution of soils, primarily as a consequence of mining and ore-processing activities, poses significant risks to ecosystems and human health. Soil microbial communities play essential roles in maintaining key ecosystem functions, including nutrient cycling...

From movement to motor behavior: epistemology of embodied knowledge and the limits of its digital representation

This article problematises the dominant ways in which spatio-temporal movement data are interpreted and semantically enriched in the context of intangible cultural heritage. Rather than treating semantics as a secondary layer added to already recorded kinematic parameters, the pa...

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...

Taylor Recurrences and Coulomb-Corrected Asymptotics for the Schrödinger–Newton Ground State

We study the positive, radial ground-state profile of the stationary Schrödinger–Newton system in the fixed-energy normalization μ=1 with V(∞)=0. Using regularity and radial symmetry of solutions, we derive convergent even Taylor expansions for the wave function and Newtonian pot...

Robustness and cross-cohort concordance of developmental regulons in endometrial carcinoma

Claims about regulatory differences among endometrial carcinoma molecular classes must distinguish association, target-set robustness, and cross-cohort transportability. We evaluated a fetal Müllerian epithelial module and 20 prespecified developmental transcription-factor regulo...