Chimie ParisTech - PSL

POPs Contamination of Aquatic Sediments of the Cerna River Watershed, Romania—Prevalence, Pollution Sources, and Ecological Risk Assessment

This study aims to evaluate the prevalence and pollution sources of polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), and organochlorine pesticides (OCPs) in sediments of the Cerna River and its main tributaries, and to assess the associated ecological ri...

Influence of Exchange–Correlation Functional on Machine-Learned Interatomic Potentials’ Accuracy: A Systematic Study of Borosilicate Glasses

Abstract Machine-learned interatomic potentials (MLIPs) have emerged as a strategy to accelerate molecular simulations, offering the promise of quantum chemical accuracy at a cost close to that of classical force fields. They are commonly trained on reference data obtained at the...

NKCC1 coordinates SPAK-PP1 signalling to regulate KCC2 membrane stability and seizure susceptibility.

Chloride homeostasis, and thereby the efficacy of chloride-permeable GABAA receptor signaling, depends on the dynamic balance between NKCC1 (Na+-K+-2Cl- cotransporter 1) and KCC2 (K+-Cl- cotransporter 2), which respectively mediate chloride influx and extrusion to tightly control...

Design, Synthesis and Biophysical Characterisation of CPP‐PNA Conjugates for Targeting Oncogenic microRNA‐221

Peptide nucleic acids (PNAs) are a promising platform targeting disease-associated microRNAs due to their high binding affinity, excellent sequence specificity and resistance to enzymatic degradation. However, their therapeutic application is often limited by inefficient cellular...

The Molecular Origin of Perylene Fluorescence in Gas, Solution and Crystal Phases: A Comparative Theoretical Study

Abstract Perylene is a widespread molecular motif in materials science thanks to its phase-dependent optical response and its good excitation transport properties, making it ideal for many optoelectronic applications. However, the molecular-level understanding of how changing the...

Mechanochemical Hydrazone Synthesis From Isoniazid and Isophthalaldehyde: Kinetics and Process Optimization of a Competitive‐Consecutive Reaction

ABSTRACT Mechanochemistry has emerged a greener and more efficient alternative to solution‐based methods for hydrazone synthesis. However, prior studies have predominantly focused on final yields, reaction times, and biological activities, while giving limited attention to reacti...

Symmetry-based pulsed DNP and EPR sequences

Pulsed microwave irradiation provides more versatile control over spin dynamics than continuous-wave (CW) methods. This study adapts symmetry-based dipolar recoupling sequences, which are originally designed for magic angle spinning (MAS) NMR, to exploit electron-nuclear interact...

Covalently Linked Peptides and Membrane Potential Enable CyaA Segment Translocation

The adenylate cyclase toxin (CyaA) from Bordetella pertussis intoxicates host cells by directly translocating its N-terminal catalytic domain across the plasma membrane; however, the forces driving this unique process remain poorly defined. Here, we dissect the membrane transloca...

Fabricationof Co and Ni Phosphide Nanomaterials byDLI-CVD Using Single-Source Precursors for Electrocatalytic Applications

Abstract Transition-metal phosphides (TMPs) are emerging as versatile materials for diverse applications, yet their scalable fabrication remains a critical challenge, limiting industrial adoption. Here, we report the direct liquid injection chemical vapor deposition (DLI-CVD) of...

Synthesis and Antiparasitic Activities of New Organometallic Derivatives of the Benzimidazole Anthelmintic Drugs

About 50 years after their development, the benzimidazole anthelmintic drugs still occupy a key role in the treatment of parasitic diseases. Like other anti-infective drugs, their extensive use has led to resistance development and now requires new solutions to treat these diseas...