Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis.

Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions.

Titanium Dioxide (TiO) Incorporation into Poly(ether sulfone) (PES) Hollow Fiber Membranes (HFMs) Improves Biocompatibility and Separation Performance for Bioartificial Kidney (BAK) and Hemodialysis Applications.

Hemodialysis and bioartificial kidney (BAK), which mimic both physical and biological functions, can significantly impact chronic kidney disease (CKD) patients. Here we report on Hollow fiber membranes (HFMs) with enhanced separation of uremic toxins along with enhanced hemocompatibility and biocompatibility that also promote the growth of kidney cells. The improvement arises from the addition of titanium dioxide (0.

Dengue dynamics, predictions, and future increase under changing monsoon climate in India.

The global burden of dengue disease is escalating under the influence of climate change, with India contributing a third of the total. The non-linearity and regional heterogeneity inherent in the climate-dengue relationship and the lack of consistent data makes it difficult to make useful predictions for effective disease prevention. The current study investigates these non-linear climate-dengue links in Pune, a dengue hotspot region in India with a monsoonal climate and presents a model framework for predicting both the near-term and future dengue mortalities.

Autonomous learning of generative models with chemical reaction network ensembles.

Can a micron-sized sack of interacting molecules autonomously learn an internal model of a complex and fluctuating environment? We draw insights from control theory, machine learning theory, chemical reaction network theory and statistical physics to develop a general architecture whereby a broad class of chemical systems can autonomously learn complex distributions. Our construction takes the form of a chemical implementation of machine learning's optimization workhorse: gradient descent on the relative entropy cost function, which we demonstrate can be viewed as a form of integral feedback control. We show how this method can be applied to optimize any detailed balanced chemical reaction network and that the construction is capable of using hidden units to learn complex distributions.

Interfacial Rheology as a Tool to Characterize the Dynamics of Spontaneous Emulsification.

Water-in-oil emulsions are critical in various fields, including food, agriculture, personal care, and pharmaceuticals. In some situations, spontaneous emulsification occurs in emulsions with high concentrations of oil-soluble surfactants, in which the parent water drops fragment into finer droplets, forming a network near the interface, which exhibits interfacial elasticity. This study investigates this phenomenon using a water/Span 80-paraffin oil system.

Comparative study of inactivation efficacy of far-UVC (222 nm) and germicidal UVC (254 nm) radiation against virus-laden aerosols of artificial human saliva.

Virus-laden aerosols play a substantial role in the spread of numerous infectious diseases, particularly in enclosed indoor settings. Ultraviolet-C (UVC) disinfection is known to be a highly efficient method for disinfecting pathogenic airborne viruses. Recent recommendations suggest using far-UVC radiation (222 nm) emitted by KrCl* (krypton-chloride) excimer lamps to disinfect high-risk public spaces due to lower exposure risks than low-pressure (LP) mercury lamps (254 nm).

Towards molecular structure discovery from cryo-ET density volumes via modelling auxiliary semantic prototypes.

Cryo-electron tomography (cryo-ET) is confronted with the intricate task of unveiling novel structures. General class discovery (GCD) seeks to identify new classes by learning a model that can pseudo-label unannotated (novel) instances solely using supervision from labeled (base) classes. While 2D GCD for image data has made strides, its 3D counterpart remains unexplored.

Unraveling the Molecular Architecture of Mosquito D1-Like Dopamine Receptors: Insights Into Ligand Binding and Structural Dynamics for Insecticide Development.

Vector-borne diseases pose a severe threat to human life, contributing significantly to global mortality. Understanding the structure-function relationship of the vector proteins is pivotal for effective insecticide development due to their involvement in drug resistance and disease transmission. This study reports the structural and dynamic features of D1-like dopamine receptors (DARs) in disease-causing mosquito species, such as Aedes aegypti, Culex quinquefasciatus, Anopheles gambiae, and Anopheles stephensi.

Development of multifunctional fluorescence-emitting potential theranostic agents for Alzheimer's disease.

The cholinergic deficits and amyloid beta (Aβ) aggregation are the mainstream simultaneously observed pathologies during the progression of Alzheimer's disease (AD). Deposited Aβ plaques are considered to be the primary pathological hallmarks of AD and are contemplated as promising diagnostic biomarker. Herein, a series of novel theranostic agents were designed, synthesised and evaluated against cholinesterase (ChEs) enzymes and detection of Aβ species, which are major targets for development of therapeutics for AD.

Tuning the electronic structure and SMSI by integrating trimetallic sites with defective ceria for the CO reduction reaction.

Heterogeneous catalysts have emerged as a potential key for closing the carbon cycle by converting carbon dioxide (CO) into value-added chemicals. In this work, we report a highly active and stable ceria (CeO)-based electronically tuned trimetallic catalyst for CO to CO conversion. A unique distribution of electron density between the defective ceria support and the trimetallic nanoparticles (of Ni, Cu, Zn) was established by creating the strong metal support interaction (SMSI) between them.

Quantifying Magnetic Anisotropy of Series of Five-Coordinate Co Ions: Experimental and Theoretical Insights.

Stabilizing large easy-axis type magnetic anisotropy in molecular complexes is a challenging task, yet it is crucial for the development of information storage devices and applications in molecular spintronics. Achieving this requires a deep understanding of electronic structure and the relationships between structure and properties to develop magneto-structural correlations that are currently unexplored in the literature. Herein, a series of five-coordinate distorted square pyramidal Co complexes [Co(L)(X)].

Dual-Sided Superhydrophobic Laser-Induced Graphene Evaporator for Efficient Desalination and Brine Treatment under High Salinity.

The immense energy footprint of desalination and brine treatment is a barrier to a green economy. Interfacial evaporation (IE) offers a sustainable approach to water purification by efficient energy conversion. However, conventional evaporators are susceptible to fluctuations in solar radiation and the salinity of handling liquid.

Voices of Nanomedicine: Blueprint Guidelines for Collaboration in Addressing Global Unmet Medical Needs.

The "" under this Perspective underline the importance of interdisciplinary collaboration and partnerships across several disciplines, such as medical science and technology, medicine, bioengineering, and computational approaches, in bridging the gap between research, manufacturing, and clinical applications. Effective communication is key to bridging team gaps, enhancing trust, and resolving conflicts, thereby fostering teamwork and individual growth toward shared goals. Drawing from the success of the COVID-19 vaccine development, we advocate the application of similar collaborative models in other complex health areas such as nanomedicine and biomedical engineering.

Comparative analysis of brain volumetric measurements between contrast-enhanced and non-contrast MRI images.

Background: Clinical brain MRI scans, including contrast-enhanced (CE-MR) images, represent an underutilized resource for neuroscience research due to technical heterogeneity.

Purpose: To evaluate the reliability of morphometric measurements from CE-MR scans compared to non-contrast MR (NC-MR) scans in normal individuals.

Methods: T1-weighted CE-MR and NC-MR scans from 59 normal participants (aged 21-73 years) were compared using CAT12 and SynthSeg+ segmentation tools.

Solvent-Driven Self-Assembly of Discrete Ni(II)-Azide Complexes: Unraveling Unusual Behavior in Mimicking Jack Bean Urease.

The well-known inhibitory strength of 3d metal Schiff base complexes against urease enzymes has long been acknowledged, but their untapped potential to act as ureolytic mimics of active metallobiosites remained unexplored. To break the new ground, we present pyrrolidine-based mononuclear Ni(II)-azide complex {[NiL(HL)(N)]·1.5(HO)} using the N,N,O donor ligand, namely ()-4-bromo-2-(((2-(pyrrolidin-1-yl)ethyl)imino)methyl)phenol.

Deciphering the Seed Size-Dependent Cellular Internalization Mechanism for α-Synuclein Fibrils.

Aggregation of α-synuclein (α-Syn) and Lewy body (LB) formation are the key pathological events implicated in Parkinson's disease (PD) that spread in a prion-like manner. However, biophysical and structural characteristics of toxic α-Syn species and molecular events that drive early events in the propagation of α-Syn amyloids in a prion-like manner remain elusive. We used a neuronal cell model to demonstrate the size-dependent native biological activities of α-Syn fibril seeds.

Sequence and biochemical analysis of vaccinia virus A32 protein: Implications for in vitro stability and coiled-coil motif mediated regulation of the DNA-dependent ATPase activity.

Nucleocytoplasmic large DNA viruses (NCLDVs) have massive genome and particle sizes compared to other known viruses. NCLDVs, including poxviruses, encode ATPases of the FtsK/HerA superfamily to facilitate genome encapsidation. However, their biochemical and structural characteristics are yet to be discerned.

Triazolyl-phosphole and triazolyl-azaphosphole: synthesis, transition metal complexes and catalytic studies.

Phosphole and azaphosphole derivatives with triazole functionalities, [CH{1,2,3-NCCHC(PPh)}] (L1) and [CH{1,2,3-NC(Ph)C(PPh)}] (L2) were synthesized by reacting [(CH)(1,2,3-NC = CH--Br-CH)] and [(-Br-CH)(1,2,3-NC = CHCH)] with BuLi followed by the addition of dichlorophenylphosphine. The reactions of L1 and L2 with an excess of 30% HO afforded phosphole oxides [CH{1,2,3-NCCHC(P(O)Ph)}] (L1O) and [CH{1,2,3-NC(Ph)C(P(O)Ph)}] (L2O) as white crystalline solids. Stoichiometric reactions of L1 and L2 with [Ru(η--cymene)Cl] in CHCl yielded [RuCl(η--cymene)(L1-κ-)] (1) and [RuCl(η--cymene)(L2-κ-)] (2), respectively.

Exploring the Effect of Hydrocarbon Cross-Linkers on the Structure and Binding of Stapled p53 Peptides.

Short-length peptides are used as therapeutics due to their high target specificity and low toxicity; for example, peptides are designed for targeting the interaction between oncogenic protein p53 and E3 ubiquitin ligase MDM2. These peptide therapeutics form a class of successful inhibitors. To design such peptide-based inhibitors, stapling is one of the methods in which amino acid side chains are stitched together to get conformationally rigid peptides, ensuring effective binding to their partners.

Synthesis of -dA Damaged DNAs to Probe the Replication Ability of Human Translesion Polymerases.

The DNA adducts formed by the alkenylbenzene natural products, safrole (SF) and methyleugenol (MEG) are primarily attributed to their reported carcinogenic properties. Herein, we report a concise strategy to access -Ac-SF/MEG-dA phosphoramidites, which were selectively incorporated into DNA oligonucleotides by solid-phase DNA synthesis. The replication studies using human polymerases hpolκ and hpolη showed that both polymerases replicate these adducts error-free, which indicates that these polymerases do not contribute to the adduct-induced mutagenicity.

From Self-Assembly to Drug Delivery: Understanding and Exploring Protein Fibrils.

It is crucial to comprehend protein misfolding and aggregation in the domains of biomedicine, pharmaceuticals, and proteins. Amyloid fibrils are formed when proteins misfold and assemble, resulting in the debilitating illness known as "amyloidosis". This work investigates lysozyme fibrillation with pluronics (F68 and F127).

Unravelling the Relaxation Pathway and Excited State Dynamics of Ruthenium(II) Polypyridyl Complexes Incorporating Phosphorus-Based Monodentate Ligands.

Herein, the photophysical, photochemical properties and photogenerated excited state dynamics of two new Ru(II) complexes, viz. [Ru(p-ttp)(bpy)(PTA)] [1], [Ru(p-ttp)(phen)(PTA)] [2] having a phosphorus-based ligand PTA [p-ttp=p-tolyl terpyridine; bpy=2,2'-bipyridyl; phen=1,10-phenanthroline and PTA=1,3,5-triaza-7-phosphaadamantane] are reported. Upon excitation with 470 nm LED, [1] and [2] neither undergo ligand release nor exhibit room temperature luminescence/O generation.

Deep Learning Predicts Subtype Heterogeneity and Outcomes in Luminal A Breast Cancer Using Routinely Stained Whole Slide Images.

Intratumor heterogeneity (ITH) presents challenges for precision oncology, but methods for its spatial quantification, scalable at population levels, do not exist. Based on previous work showing that admixture of PAM50 subtype can be measured from bulk tissue using transcriptomic data, we trained a deep neural network (DNN) to quantify subtype ITH in Luminal A (LumA) breast cancer from routinely-stained whole slide images. We tested the hypothesis that subtype admixture detected in images was associated with tumor aggressiveness and adverse outcome.