A Neural-Network-Based Mapping and Optimization Framework for High-Precision Coarse-Grained Simulation.

The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and optimization framework for molecular simulation (AMOFMS), which is designed to streamline and improve the force field optimization process. It features a neural-network-based mapping function, DSGPM-TP (deep supervised graph partitioning model with type prediction).

Breaking the deep-red light absorption barrier of iridium(III)-based photosensitizers.

Activating photosensitizers with long-wavelength excitation is an important parameter for effective photodynamic therapy due to the minimal toxicity of this light, its superior tissue penetration, and excellent spatial resolution. Unfortunately, most Ir(III) complexes suffer from limited absorption within the phototherapeutic window, rendering them ineffective against deep-seated and/or large tumors, which poses a significant barrier to their clinical application. To address this issue, several efforts have been recently made to shift the absorption of Ir(III) photosensitizers to the deep-red/near-infrared region by using different strategies: functionalization with organic fluorophores, including porphyrinoid compounds, and ligand design π-extension and donor-acceptor interactions.

Post-Degradation Recovery of CsPbI Quantum Dot Solar Cells.

The stability of perovskite quantum dot solar cells is one of the key challenges of this technology. This study reveals the unique degradation behavior of cesium lead triiodide (CsPbI) quantum dot solar cells. For the first time, it is shown that the oxygen-induced degradation and performance loss of CsPbI quantum dot photovoltaic devices can be reversed by exposing the degraded samples to humidity, allowing the performance to recover and even surpass the initial performance.

Charge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto Hexagonal Boron Nitride.

Fluorescence spectra of single terrylene molecules adsorbed on hexagonal boron nitride flakes were recorded at cryogenic temperatures. The pure electronic transitions of terrylene molecules are spread over a broad energy scale from 570 to 610 nm. Surprisingly, peaks in the vibrationally resolved fluorescence spectrum show intensity variations of ≤20-fold between molecules.

Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture.

In this contribution, we examine the interplay between target definition, data distribution, featurization approaches, and model architectures on graph-based deep learning models for thermodynamic property prediction. Through consideration of five curated data sets, exhibiting diversity in elemental composition, multiplicity, charge state, and size, we examine the impact of each of these factors on model accuracy. We observe that target definition, i.

Interactions between cellulose nanocrystals and conventional/gemini surfactants.

Research on the interaction between surfactants and cellulose nanocrystals (CNC) has mainly focused on the interaction between CNC and conventional surfactants, and there are no reported studies on the interaction between CNC and gemini surfactants. The interactions between CNC and conventional surfactant (tetradecyltrimethylammonium bromide, termed as TTAB), asymmetric gemini surfactant ([CH(CH)N(CH)N(CH)CH]Br (14-6-6)) or symmetric gemini surfactant ([CH(CH)N(CH)N(CH)CH]Br (14-6-14)) were examined. With increasing surfactant concentration, interaction of TTAB/CNC was described by three regions, i.

Self-association of cyclodextrin inclusion complexes in a deep eutectic solvent enhances guest solubility.

Cyclodextrins are widely used pharmaceutical excipients known to increase the solubility of drug compounds through formation of inclusion complexes. A prominent limitation of common cyclodextrins is their own scarce solubility in water, which renders them unsuitable for many drug formulations. Cyclodextrin solubility can be enhanced in appropriate media such as Deep Eutectic Solvents (DESs).

Relationship of Biofilm Formation with Antibiotic Resistance, Virulence Determinants and Genetic Diversity in Clinically Isolated Acinetobacter baumannii Strains in Karachi, Pakistan.

Multi-drug resistant (MDR) Acinetobacter baumannii causes nosocomial infections due to a plethora of virulence determinants like biofilm formation which are pivotal to its survival and pathogenicity. Hence, investigation of these mechanisms in currently circulating strains is required for effective infection control and drug development. This study investigates the prevalence of antibiotic resistance and virulence factors and their relationship with biofilm formation in Acinetobacter baumannii strains in Karachi, Pakistan.

Exploring the Structure and Nucleic Acid Interactions of the Leishmania sp. Telomerase Reverse Transcriptase N-Terminal Region.

Leishmaniasis is a neglected tropical disease caused by protozoans of the Leishmania genus, against which no effective treatment or control is available. Like other eukaryotes, parasite telomeres are maintained by telomerase, a ribonucleoprotein complex vital for genome stability. Its protein component, TERT (telomerase reverse transcriptase), presents four structural and functional domains, with the TEN (Telomerase N-terminal) and TRBD (Telomerase RNA-binding) located at its N-terminal.

Prolactin levels increased by physical exercise correlate with platelet monoamine oxidase activity: Evidence linking platelet MAO with serotonin release capacity.

Objective: Lower platelet monoamine oxidase (MAO) activity has consistently been associated with excessive risk-taking and general psychiatric vulnerability. How this peripheral measure can represent presumably centrally regulated complex behaviours is not clear but platelet MAO activity has been suggested to reflect the capacity of serotonin release in the brain. Secretion of prolactin is in part under serotonergic control and indicates serotonin release capacity.

Combination of anaerobic digestion and sludge biochar for bioenergy conversion: Estimation and evaluation of energy production, CO emission, and cost analysis.

Waste-to-energy technologies involve the conversion of several wastes to useful energy forms like biogas and biochar, which include biological and thermochemical processes, as well as the combination of both systems. Assessing the economic and environmental impacts is an important step to integrate sustainability and economic viability at anaerobic digestion systems and its waste management. Energy production, CO emissions, cost analysis, and an overall process evaluation were conducted, relying on findings from both laboratory and pilot-scale experiments.

Syntheses, structures and anti-cancer activities of Cu and Zn complexes containing 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-]pyridine].

Two novel complexes, [Cu()Cl] and [Zn()Cl], were synthesized from 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-]pyridine] (), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands.

Enhancing CO2 Electroreduction to Multicarbon Products by Modulating the Surface Microenvironment of Electrode with Polyethylene Glycol.

Modulating the surface microenvironment of electrodes stands as a pivotal aspect in enhancing the electrocatalytic performance for CO2 electroreduction. Herein, we propose an innovative approach by incorporating a small amount of linear oligomer, polyethylene glycol (PEG), into Cu2O catalysts during the preparation of the CuPEG electrode. The Faradaic efficiency (FE) toward multicarbon products (C2+) increases from 69.

Anti-Inflammatory Effects of Clarstatin, a Shared-Epitope-Antagonistic Cyclic Peptide, on Experimental Autoimmune Uveitis in Mice.

Purpose: Polymorphism and mutations of human leukocyte antigens (HLAs) and calreticulin are risk factors for uveitis. Here, we sought to determine the therapeutic effects of Clarstatin, a cyclic peptide antagonist of the HLA shared-epitope-calreticulin interaction, in experimental autoimmune uveitis (EAU) models.

Methods: Mice were injected with Clarstatin intraperitoneally and its effect was compared to that of corticosteroid.

Dielectric profile at the Pt(111)/water interface.

The dielectric constant, although a simplified concept when considering atomic scales, enters many mean-field, electrochemical interface models and constant potential models as an important parameter. Here, we use ab initio and machine-learned molecular dynamics to scrutinize the behavior of the electronic contribution to ɛr(z) as a function of distance z from a Pt(111) surface. We show that the resulting dielectric profile can largely be explained as a sum of the metallic response and the density-scaled water response at the interface.

Open-boundary molecular dynamics of ultrasound using supramolecular water models.

Ultrasound can be used to manipulate protein function and activity, as well as for targeted drug delivery, making it a powerful diagnostic and therapeutic modality with wide applications in sonochemistry, nanotechnology, and engineering. However, a general particle-based approach to ultrasound modeling remains challenging due to the significant disparity between characteristic time scales governing ultrasound propagation. In this study, we use open-boundary molecular dynamics to simulate ultrasound waves in liquid water under ambient conditions by employing supramolecular water models, i.

Combining Photochemical Oxyfunctionalization and Enzymatic Catalysis for the Synthesis of Chiral Pyrrolidines and Azepanes.

Chiral heterocyclic alcohols and amines are frequently used building blocks in the synthesis of fine chemicals and pharmaceuticals. Herein, we report a one-pot photoenzymatic synthesis route for -Boc-3-amino/hydroxy-pyrrolidine and -Boc-4-amino/hydroxy-azepane with up to 90% conversions and >99% enantiomeric excess. The transformation combines a photochemical oxyfunctionalization favored for distal C-H positions with a stereoselective enzymatic transamination or carbonyl reduction step.

Origins of the Superiority of Oscillating Electric Fields for Disrupting Senile Plaques: Insights from the 7-Residue Fragment and the Full-length Aβ-42 Peptide.

Our recent molecular dynamics simulations of decomposing Alzheimer's disease plaques, under oscillating- and static external electric fields (Os-EEFs and St-EEFs), revealed the superiority of Os-EEF for decomposing plaques consisting of the 7-residue peptide segment. This conclusion is now reinforced by studying the dimers of the short peptides and trimers of the full-length Aβ-42 peptide. Thus, the dispersed peptides obtained following St-EEF applications reformed the plaques once the St-EEF subsided.

Structure-Stability Relationships in Pt-Alloy Nanoparticles Using Identical-Location Four-Dimensional Scanning Transmission Electron Microscopy and Unsupervised Machine Learning.

Nanoparticulate electrocatalysts for the oxygen reduction reaction are structurally diverse materials. Scanning transmission electron microscopy (STEM) has long been the go-to tool to obtain high-quality information about their nanoscale structure. More recently, its four-dimensional modality has emerged as a tool for a comprehensive crystal structure analysis using large data sets of diffraction patterns.

Interpretable Machine Learning Models Delivering a New Perspective for the Reaction Mechanism between Organic Pollutants and Oxidative Radicals.

Machine learning (ML) is expected to bring new insights into the impact of organic structures on the reaction mechanisms in reactive oxygen species oxidation. However, understanding the underlying chemical mechanisms still faces challenges due to the limited interpretability of the ML models. In this study, interpretable ML models were established to predict the second-order rate constants between hydroxyl radicals (OH) and organics ().

Discovery of Potent Dengue Virus NS2B-NS3 Protease Inhibitors Among Glycyrrhizic Acid Conjugates with Amino Acids and Dipeptides Esters.

This study investigated a library of known and novel glycyrrhizic acid (GL) conjugates with amino acids and dipeptide esters, as inhibitors of the DENV NS2B-NS3 protease. We utilized docking algorithms to evaluate the interactions of these GL derivatives with key residues (His51, Asp75, Ser135, and Gly153) within 10 Å of the DENV-2 NS2B-NS3 protease binding pocket (PDB ID: 2FOM). It was found that compounds and exhibited unique binding patterns, forming hydrogen bonds with Asp75, Tyr150, and Gly153.

A New Heteroleptic Zn(II) Complex with Schiff Bases Sensitizes Triple-Negative Breast Cancer Cells to Doxorubicin and Paclitaxel.

: Triple-negative breast cancer (TNBC) is the most challenging molecular subtype of breast cancer (BC) in clinical practice, associated with a worse prognosis due to limited treatment strategies and its insensitivity to conventional drugs. Zinc is an important trace element for homeostasis, and its Schiff base metal complexes have shown promise in treating advanced tumors. In this study, four new heteroleptic Zn(II) complexes (-) with Schiff bases were synthesized, characterized, and evaluated for their activity in BC cells.

Effects of Different Weak Small Organic Acids on Clofazimine Solubility in Aqueous Media.

Background/objectives: Clofazimine (CFZ) is a Biopharmaceutics Classification System (BCS) II drug introduced in the US market in 1986 for the treatment of leprosy. However, CFZ was later withdrawn from the market due to its extremely low aqueous solubility and low absorption. In the literature, the intrinsic solubility of CFZ has been estimated to be <0.

Organic Moiety on Sn(IV) Does Matter for In Vitro Mode of Action: BuSn(IV) Compounds with Carboxylato -Functionalized 2-Quinolones Induce Anoikis-like Cell Death in A375 Cells.

New tributyltin(IV) complexes containing the carboxylate ligands 3-(4-methyl-2-oxoquinolin-1(2H)-yl)propanoic acid () and 2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetic acid () have been synthesized. Their structures have been determined by elemental microanalysis, FT-IR and multinuclear NMR (H, C and Sn) spectroscopy and X-ray diffraction study. A solution state NMR analysis reveals a four-coordinated tributyltin(IV) complex in non-polar solvents, while an X-Ray crystallographic analysis confirms a five-coordinated trigonal-bipyramidal geometry around the tin atom due to the formation of 1D chains.