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Abstract Generative deep learning models have demonstrated significant potential in designing drug-like molecules. However, medicinal chemistry typically requires generating analogues that combine structural similarity w...

In this work, we present calculations of the basins and electronic population at the relativistic level, with expressions derived from a totalLagrangian density associated with the modified Dirac Hamiltonian [Zapata-Esco...

Glyphosate-based herbicides (GBH) are the most widely used herbicides worldwide. Epidemiological studies have suggested that maternal exposure to GBH is associated with reduced fertility and shortened gestational length....

Abstract The cyclic five-membered disulfide 1,2-dithiolane, known for its moderate reactivity and ease of preparation, holds significant promise as a recognition unit in probe design and drug development. However, potent...

We utilize few-level model systems to analyze the polarization and phase properties of below-threshold harmonics generated from aligned molecules. In a two-level system, we find that the phase of emitted harmonics underg...

The on-demand manipulation of triplet states in closed-shell single molecules is still out of reach due to a lack of information about the energy of those triplet states. Yet, the access to triplet states would open up a...

More and more chemical substances become an object of chemical research. This list include molecules formed and/or existing under extreme conditions (unusual pressures, irradiations, encapsulation etc.). Molecules with s...

1,2,3-triazole represents a class of nitrogen-containing heterocyclics with a wide range of biological activity. The medicinal applications of 1,2,3-triazole derivatives, including antioxidant, antimicrobial, antiviral, ...

Thermal stability is one of the most important and fundamental properties of energetic molecules, and still suffers from many challenges in theoretical evaluation prior to experiment determination. This work introduces a...

The microhydration of rock salt (NaCl) molecules was investigated theoretically by density‐functional theory and force field calculations and experimentally by high‐resolution Penning ionization electron spectroscopy...

Tumor diseases pose an enormous health threat when they become malignant, as in the process of metastasis. Cancer metastasis has been extensively studied in the past, but attention has been focused primarily on the estab...

Abstract Inducing protein oligomerization holds therapeutic promise, yet identifying or rationally designing effective inducers remains challenging. In this study, we leverage nanopore technology to screen small molecule...

Abstract 2-Mercapto benzimidazole derivatives are well-recognized for their diverse pharmacological activities, including anti-tubercular, antimicrobial, anti-ulcer, analgesic, and anticancer properties. Isoniazid, a fir...

Galactosemia involves different forms of inborn errors of metabolism affecting galactose processing. Different from type 1 and type 2, respectively, related to GALT and GALK1 defects, type 3 galactosemia is due to bialle...

Interest in electron diffraction (ED) for structural characterization of both proteins and small molecules has grown significantly over the last decade. While ab initio phasing methods remain the gold standard for ED dat...

Anions are ionic species that play important roles in biology, medicine, catalysis, and environmental science. Identifying these species is crucial for industrial applications and clinical diagnostics. In recent years, e...

Red blood cells (RBCs), formerly viewed as mere oxygen transporters, are now acknowledged as dynamic biological entities with intricate molecular characteristics which impact their deformability, lifespan, and interactio...

Abstract Current treatment for atherosclerotic cardiovascular diseases (ASCVD) mainly focuses on the modification of systemic risk factors, such as hyperglycemia and hyperlipidemia. Despite significant efforts and expans...

Abstract Objective Tissue-resident memory T (TRM) cells play a key role as “immune sentinels” in mucosal immune protection. However, the molecular regulatory mechanisms underlying the formation and long-term resid...

Exosomes, as key mediators of intercellular communication, play a central regulatory role in cellular physiological and pathological processes through their dynamic interaction with the cytoskeleton. The cytoskeleton is ...

Identifying candidates with high crystal density using Quantitative Structure-Performance Relationship (QSPR) models is a primary task in screening energetic molecules. However, due to the scarcity of high-density traini...

Reactive oxygen species (ROS) play a central role in plant defense, especially during interactions with plant-parasitic nematodes (PPNs). These molecules act as early signals that activate immune responses and help reinf...

ABSTRACT Diabetic wound healing is often hindered by poor outcomes, prolonged recovery, and high recurrence. To address this, a new therapy approach was demonstrated in this study, in which ginsenoside (GS) molecules are...

Abstract Metal-Organic Frameworks (MOFs) have attracted widespread attention for their applications in water-related contexts. A comprehensive understanding of the molecular-level interactions between water and MOFs is c...