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Fluorinated ether-based electrolytes represent a promising avenue for improving lithium-ion battery performance and safety, yet the molecular mechanisms governing ion transport in these systems remain insufficiently unde...

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

STAT1 gain-of-function (GoF) is an inborn error of immunity characterized by a common feature of chronic mucocutaneous candidiasis and variable additional clinical manifestations, including recurrent bacterial and viral ...

Tripartite motif (TRIM)7 is an E3 ubiquitin ligase that was first identified through its interaction with glycogenin-1 (GN1), the autoglucosyltransferase that initiates glycogen biosynthesis. A growing body of evidence i...

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...

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...

In some regions of Argentina and Brazil, the South American fruit fl y Anastrepha fraterculus (Wied.) (Diptera: Teph-ritidae) causes significant damage to crops. An efficient integrated management program requires knowle...

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...

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 coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in ...

Abstract Dual engineering thermodynamics and kinetics is crucial for achieving high-performance separation, but remains challenging. Here, we pioneer in the engineering of covalent organic framework (COF) from both therm...

This paper presents a review of ideas that interconnect Astrochemistry and Galactic Dynamics. Since these two areas are vast and not recent, each one has already been covered separately by several reviews. After a genera...

Pomacea canaliculata is a highly successful invasive snail that shapes freshwater communities in both native and invaded habitats. We studied its digenean parasites from three freshwater bodies in its native distribution...

Identification of defects in crystalline structures is of vital importance when describing the plastic behavior of metals. Despite the increasing number of tools available in the literature, additional techniques are sti...

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 Theileriosis, a tick-borne disease caused by apicomplexan parasites of the genus Theileria, poses a major constraint to livestock productivity worldwide. Existing chemotherapeutics are increasingly limited by ho...

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...

Proteins are fundamental biological macromolecules responsible for a wide range of cellular functions. Traditionally, a central paradigm linked the amino acid sequence to a unique, ordered three-dimensional structure tha...

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...

Hydrogen is widely recognized as a clean and sustainable energy carrier, driving the urgent need for safe and efficient solid-state storage materials. In this study, the structural, thermodynamic, electronic, optical, an...

Protein misfolding and aggregation into amyloid fibrils (AFs) are critical issues associated with protein stability during food processing and storage, as well as with pathological damage in organisms. Hen egg white lyso...

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...

Abstract Background Chromatin condensation, accompanied by pronounced nuclear shrinkage, is a pivotal step in terminal erythroid differentiation and is essential for enucleation. However, the precise timing and molecular...