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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...

Copper sites in proteins are designed to perform either electron transfer or redox catalysis. Type 1 and CuA sites are electron transfer hubs bound to a rigid protein fold that prevents binding of exogenous ligands and s...

The advance of the agricultural frontier and deforestation are leading to the loss of native forests in the Monte desert (Argentina). Recently, revegetation with native material has emerged as an option to reverse landsc...

Leishmaniasis is a public health disease that requires the development of more effective treatments and the identification of novel molecular targets. Since blocking the PI3K/AKT pathway has been successfully studied as ...

A structurally diverse dataset of 530 polo-like kinase-1 (PLK1) inhibitors is compiledfrom the ChEMBL database and studied by means of a conformation-independent quantitativestructure-activity relationship (QSAR) approac...

We report on a reversible structural phase transition of a two-dimensional system that can be locally induced by an external electric field. Two different structural configurations may coexist within a CO monolayer on Cu...

Sporisorium reilianum has been commonly used for its high nutritional value, with its main active ingredient being polysaccharides. However, the high molecular weight (Mw) of polysaccharides limits their functionality, a...

The oocysts of the coccidia are robust structures, frequently isolated from the feces or urine of their hosts, which provide resistance to mechanical damage and allow the parasites to survive and remain infective for pro...

Neutron star crusts are studied using a classical molecular dynamics model developed for heavy-ion reactions. After the model is shown to produce a plethora of the so-called pasta shapes, a series of techniques borrowed ...

Type 2 diabetes mellitus (T2DM) is characterized by chronic metabolic dysfunction and low-grade inflammation. This study aimed to identify inflammation-associated molecular targets in T2DM and to computationally evaluate...

"The performance of three multifunctional peroxide initiators in a bulk high impact polystyrene (HIPS) process was experimentally and theoretically investigated. For the experimental work, a series of batch reactions was...

Topological indices are essential for encoding molecular information and have traditionally focused on the properties of individual atoms and their connections. In this work, we study and analyze the first and second ent...

Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solvi...

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...

Category: Ankle, Basic Sciences/Biologics Keywords: Achilles Tendon Rupture, Achilles Tendon, Achilles Tendon Repair Introduction/Purpose: Peroneal tendon disease (PerTD) is a major cause of lateral ankle pain, including...

Abstract Accumulation of amyloid beta 1–42 (Aβ42) peptide in the extracellular space in the brain is a major observation in Alzheimer’s Disease (AD)-related pathology. Astrocytes are known to play pivotal role in cl...

Xanthomonas axonopodis pv. citri (Xac), the bacterium that causes citrus canker, contains a gene in the hrp [for hypersensitive response (HR) and pathogenicity] cluster that encodes a harpin protein called Hpa1. Hpa1 pro...

IntroductionLiver diseases continue to impose a major global health burden, and therapeutic progress is constrained by the limited availability of validated small-molecule modulators. TEAD4, a central Hippo-YAP effector,...

The development of anti-CD3 antibody-based T cell engager therapeutics has improved the treatment of various malignancies, yet the challenge of achieving tumor-specific targeting while minimizing on-target off-tumor effe...

Surface-enhanced Raman scattering (SERS) substrates based on chemical mechanism (CM) have received widespread attentions for the stable and repeatable signal output due to their excellent chemical stability, uniform mole...

The regulator of citrate metabolism, CitO, from Enterococcus faecalis belongs to the FCD family within the GntR superfamily. In the presence of citrate, CitO binds to cis-acting sequences located upstream of the cit prom...

Autism spectrum disorders (ASDs) are neuropsychiatric diseases characterized by impaired social interaction, communication deficits, and repetitive and stereotyped behaviors. ASD etiology is unknown, and both genetic and...

Localized surface plasmon polaritons can confine the optical field to a single-nanometer-scale area, strongly enhancing the interaction between photons and molecules. Theoretically, the ultimate enhancement might be achi...

Abstract Rhynchostylis orchids are native to Thailand and have considerable commercial importance. However, species delimitation remains difficult because of overlapping morphology, environmental plasticity, short flower...