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Abstract Automobile cabin air filter-deposited particulate matter represents an underappreciated exposure source, yet the differential toxicity between filter sides and underlying mechanisms remain unclear. Here, we syst...

Abstract Background Hyperosmotic shock and the resulting cell volume compression are commonly experienced by organs such as the kidneys, causing rapid formation of hyperosmotic phase separation (HOPS) condensates in the ...

Abstract Background Laccases (LACs) are multicopper oxidases that play vital roles in lignin polymerization, cell wall formation, and various stress responses in plants. Despite their importance, genome-wide investigatio...

Abstract Elevated levels of the gut-derived metabolite trimethylamine N-oxide (TMAO) are associated with atherosclerosis and thrombotic disorders, yet the molecular basis of its contribution to these pathologies remains ...

To better understand the structure and variability of the 45S rDNA cistron and its evolutionary dynamics in grasshoppers, we performed a detailed analysis combining classical and molecular cytogenetic data with whole-gen...

Abstract This study presents a numerical framework for analyzing dispersion and wave propagation in spatiotemporally modulated metamaterials. A one-dimensional periodic spring–mass system with space- and time-dependent...

In this study, we present results from path integral molecular dynamics simulations that describe the characteristics of the quantum spatial delocalizations of protons participating in OH bonds in (MeOH)2H+ and in (MeOH)...

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 ...

Superionic conductors (SICs) exhibit liquidlike ionic diffusivities while maintaining a periodic crystalline lattice, making them promising candidates for applications in fuel cells, solid-state electrolytes, and thermoe...

Abstract Graphene has superhigh thermal conductivity up to 5000 W/(m·K), extremely thin thickness, superhigh mechanical strength and nano-lamellar structure with low interlayer shear strength, making it possess great po...

Abstract Understanding and controlling the marine degradation of biodegradable polymers is crucial for sustainable materials engineering and pollution prevention. However, a unified interpretive method that links multisc...

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...

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...

Abstract The growing prevalence of multidrug-resistant Gram-negative pathogens highlights the urgent need for therapeutic strategies that complement traditional antibiotics by targeting essential virulence pathways. Glyc...

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...

Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-β-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-sec...

Abstract Bacteria adjust their metabolism to the cellular energy state. AMP-forming acetyl-CoA-synthetase AcsA generates acetyl-CoA from acetate, ATP and CoA. In Bacilli, including Bacillus subtilis and Geobacillus stear...

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,...

Abstract The practical implementation of lithium metal batteries is hindered by unstable electrode-electrolyte interfaces and sluggish ion transport kinetics. Here, we report a molecular design strategy that remodels ele...

Using molecular dynamics experiments, we analyze equilibrium and dynamical characteristics related to the solvation of excess protons in water-acetone mixtures. Our approach is based on the implementation of an extended ...

Self-assembly has fascinated many scientists over the past few decades. Rapid advances and widespread interest in the study of this subject has led to the synthesis of an ever-increasing number of elegant and intricate f...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...