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Six new uranyl hybrid materials have been synthesized solvothermally utilizing the ligands 2,2′-bipyridine-3,3′-dicarboxylic acid (H2L) and 2,2′:6′,2′′-terpyridine (TPY). The six compounds are classified as e...

In this study, the characteristics of phonon transport in single-crystal and nanograined zirconium diboride have been examined using the molecular dynamics method. In the case of single-crystal ZrB2 the anisotropy of the...

The short-range order structure of the Zr47,5Cu47,5Al5 and Zr40Cu40Al20 melts   was investigated by the method of molecular dynamics simulations. Based on the obtained results, partial pair correlation functions and di...

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning ...

Abstract Background Melissa officinalis (balm) is a perennial medicinal. Climate change and high cultivation costs necessitate the breeding of new cultivars with improved stress tolerance and high metabolite content. How...

Ferrochelatases catalyze the insertion of ferrous iron into the porphyrin during the heme b biosynthesis pathway, which is fundamental for both prokaryotes and eukaryotes. Interestingly, in the active site of ferrochelat...

We report the synthesis, structural characterization, and atomistic simulations of AgPd-Pt trimetallic (TM) nanoparticles. Two types of structure were synthesized using a relatively facile chemical method: multiply twinn...

The original description of Neoechinorhynchus (N.) iraqensis Amin, Al-Sady, Mhaisen, Bassat, 2001, from Planiliza abu (Heckel) in the Euphrates River, Iraq, is updated and completed, for the first time, using ocular micr...

Protein structure determines biological function. Accurately conceptualizing 3D protein/ligand structures is thus vital to scientific research and education. Virtual reality (VR) enables protein visualization in stereosc...

The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes. On the basis of quantum-chemical calcu...

The fabrication of photonic and electronic structures and devices has directed the manufacturing industry for the last 50 years. Currently, the majority of small-scale photonic devices are created by traditional microfab...

Orf virus causes infections in sheep and goats with lesions especially around muzzle and mouth. The disease is widespread, and most sheep-rearing countries are not free of infection. Disease is caused by ORF virus (ORFV)...

Accidental ignition of energetic compounds by electrostatic discharge poses significant safety risks, highlighting the need for precise prediction of electric spark sensitivity. Here we develop a novel interpretable mach...

Hereditary Hearing Loss (HHL) is a common trait affecting 1 in 2000 new born children. The presence of over 100 different genes involved in HHL, lead us to go on board with Whole Exome Sequencing (WES) in order to search...

Plasmonic structures are known to support the modes with sub-wavelength volumes in which the field/matter interactions are greatly enhanced. Coupling between the molecular excitations and plasmons leading to the formatio...

Dengue virus RNA-dependent RNA polymerase specifically binds to the viral genome by interacting with a promoter element known as stem-loop A (SLA). Although a great deal has been learned in recent years about the functio...

The Mangalarga Marchador (MM) horse breed has expressive importance in the Brazilian economy. Thus, the aim of this study was to investigate diversity in the MM breed. A database with a total of 3,193 genotyped horses wa...

In this investigation, the experimental FT-IR and FT-Raman spectra of cholesterol in the solid phase and in ethanol solution have been combined with the B3LYP/6–311++G** calculations and the scaled quantum mechanical f...

Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical compounds that align a set of desired physicochemical and biological properties...

Accurate melting point prediction for nitro-containing flexible organic molecules is critical for optimizing their performance in pharmaceuticals, energetic materials, and chemical processing. Using nine representative n...

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...

This research aimed to explore the callogenesis, characterization, and antioxidant potential of Acacia nilotica callus and seed silver nanoparticles. The callus induction was accomplished using plant growth hormones. The...

UDP-glucose:glycoprotein glucosyltransferase (UGGT) flags misfolded glycoproteins for ER retention. We report crystal structures of full-length Chaetomium thermophilum UGGT (CtUGGT), two CtUGGT double-cysteine mutants, a...

Abstract Chronic wounds represent a longstanding clinical problem due to impaired angiogenesis due to insufficient activation of vascular endothelial growth factor receptor 2 (VEGFR2). In this investigation, we used comp...