3D Structure Research Articles

High-capacity and long-life Fe2O3/MOFs composite anodes: Preparation, characterization, morphology regulation and electrochemical performance

Among the various transition metal oxides used in lithium-ion battery anodes, iron oxide (Fe2O3) has received extensive attention due to its low cost, good environmental compatibility and high theoretical capacity. However, the volume expansion and structural collapse during the charging-discharging cycling process significantly limited the practical application of Fe2O3. Herein, we demonstrate enhanced electrochemical properties and stability of Fe2O3 by anchoring it on metal-organic frameworks (MOFs). Through adjusting the MOF ligands and introducing humic acid (HA), we reached rational control of the morphology for the Fe2O3/MOF composites. The optimized sample, namely Fe2O3@HA-Fe-ATA, shows 3D cauliflower-like structure with abundant pores, which are beneficial to the active sites exposure, electrolyte penetration, as well as the tolerance toward volume expansion. Consequently, high reversible capacity of 1442.7 mAh g−1 (at 0.1 A g−1), excellent rate performance (<11 % capacity decrease when current density increases from 0.1 A g−1 to 1 A g−1), and satisfactory cycle stability (91 % capacity retention after 500 cycles at 1 A g−1) are obtained. This work demonstrates that the rational design of MOF by introduction of appropriate ligand is a very efficient approach to optimize the electrochemical properties of the resultant electrode material.

The ability of selected fungal strains to produce carboxylesterase enzymes for biodegradation and use of bifenthrin insecticide as carbon source: in vitro and in silico approaches.

Bifenthrin (BF) is a broad-spectrum type I pyrethroid insecticide that acts on insects by impairing the nervous system and inhibiting ATPase activity, and it hastoxic effects on non-target organisms and high persistence in the environment. This study aimed to determine the potential of six different fungi, including Pseudozyma hubeiensis PA, Trichoderma reesei PF, Trichoderma koningiopsis PD, Purpureocillium lilacinum ACE3, Talaromyces pinophilus ACE4, and Aspergillus niger AJ-F3, to degrade BF. Three different concentrations of BF, including 0.1%, 0.2%, and 0.3% w/v, were used in the sensitivity testing that revealed a significant (p ≤ 0.01) impact of BF on fungal growth. Enzymatic assays demonstrated that both intracellular and extracellular carboxylesterases hydrolyzed BF with the enzymatic activity of up to 175 ± 3 U (μmol/min) and 45 ± 1 U, respectively. All tested fungi were capable of utilizing BF as a sole carbon source producing 0.06 ± 0.01 to 0.45 ± 0.01mg dry biomass per mg BF. Moreover, the presence of PytH was determined in the fungi using bioinformatics tools and was found in A. niger, T. pinophilus, T. reesei, and P. lilacinum. 3D structures of the PytH homologs were predicted using AlphaFold2, and their intermolecular interactions with pyrethroids were determined using MOE. All the homologs interacted with different pyrethroids with a binding energy of lesser than -10kcal/mol. Based on the study, it was concluded that the investigated fungi have a greater potential for the biodegradation of BF.

Advances in Drug Discovery and Design using Computer-aided Molecular Modeling.

Computer-aided molecular modeling is a rapidly emerging technology that is being used to accelerate the discovery and design of new drug therapies. It involves the use of computer algorithms and 3D structures of molecules to predict interactions between molecules and their behavior in the body. This has drastically improved the speed and accuracy of drug discovery and design. Additionally, computer-aided molecular modeling has the potential to reduce costs, increase the quality of data, and identify promising targets for drug development. Through the use of sophisticated methods, such as virtual screening, molecular docking, pharmacophore modeling, and quantitative structure-activity relationships, scientists can achieve higher levels of efficacy and safety for new drugs. Moreover, it can be used to understand the activity of known drugs and simplify the process of formulating, optimizing, and predicting the pharmacokinetics of new and existing drugs. In conclusion, computer-aided molecular modeling is an effective tool to rapidly progress drug discovery and design by predicting the interactions between molecules and anticipating the behavior of new drugs in the body.

VCAb: A web-tool for structure-guided exploration of antibodies

Abstract Effective responses against different immune challenges require secretion of antibodies with various isotypes performing specific effector functions. Structural information on these isotypes is essential to engineer antibodies with desired physico-chemical features of their antigen-binding properties, and optimal stability and developability as potential therapeutic antibodies. In silico mutational scanning profiles on antibody structures would further pinpoint candidate mutations for enhancing antibody stability and function. Although a number of antibody structure databases exist, a public data resource which provides clear, consistent annotation of isotypes, species coverage of 3D antibody structures and their computed deep mutation profiles is currently lacking. The V and C region bearing antibody (VCAb) web tool is established with the purpose to clarify these annotations and provide an accessible and easily consultable resource to facilitate antibody prioritization of selected targets for engineering and design. VCAb currently provides data on 7,166 experimentally determined antibody structures including both V and C regions from different species. Additionally, VCAb provides annotations of species and isotypes with both V and C region numbering schemes applied. These informations can be interactively queried or downloaded in batch. Multiple in silico mutational scanning methods (Rosetta, AntiBERTy, AlphaMissense) are applied on VCAb structures to provide an easily accessible interface for querying the impact of mutations on antibody. These features are implemented in a R shiny application to enable interactive data interrogation. VCAb is freely accessible at https://fraternalilab.cs.ucl.ac.uk/VCAb/ and is fully open-source. The source code to generate the VCAb database and the online R shiny application is available at https://github.com/Fraternalilab/VCAb, enabling users to set up local VCAb instances.

Feedback mechanisms controlling Antarctic glacial-cycle dynamics simulated with a coupled ice sheet–solid Earth model

Abstract. The dynamics of the ice sheets on glacial timescales are highly controlled by interactions with the solid Earth, i.e., the glacial isostatic adjustment (GIA). Particularly at marine ice sheets, competing feedback mechanisms govern the migration of the ice sheet's grounding line (GL) and hence the ice sheet stability. For this study, we developed a coupling scheme and performed a suite of coupled ice sheet–solid Earth simulations over the last two glacial cycles. To represent ice sheet dynamics we apply the Parallel Ice Sheet Model (PISM), and to represent the solid Earth response we apply the 3D VIscoelastic Lithosphere and MAntle model (VILMA), which, in addition to load deformation and rotation changes, considers the gravitationally consistent redistribution of water (the sea-level equation). We decided on an offline coupling between the two model components. By convergence of trajectories of the Antarctic Ice Sheet deglaciation we determine optimal coupling time step and spatial resolution of the GIA model and compare patterns of inferred relative sea-level change since the Last Glacial Maximum with the results from previous studies. With our coupling setup we evaluate the relevance of feedback mechanisms for the glaciation and deglaciation phases in Antarctica considering different 3D Earth structures resulting in a range of load-response timescales. For rather long timescales, in a glacial climate associated with the far-field sea-level low stand, we find GL advance up to the edge of the continental shelf mainly in West Antarctica, dominated by a self-amplifying GIA feedback, which we call the “forebulge feedback”. For the much shorter timescale of deglaciation, dominated by the marine ice sheet instability, our simulations suggest that the stabilizing sea-level feedback can significantly slow down GL retreat in the Ross sector, which is dominated by a very weak Earth structure (i.e., low mantle viscosity and thin lithosphere). This delaying effect prevents a Holocene GL retreat beyond its present-day position, which is discussed in the scientific community and supported by observational evidence at the Siple Coast and by previous model simulations. The applied coupled framework, PISM–VILMA, allows for defining restart states to run multiple sensitivity simulations from. It can be easily implemented in Earth system models (ESMs) and provides the tools to gain a better understanding of ice sheet stability on glacial timescales as well as in a warmer future climate.

Complete Dynamics from Ignition to Stabilization of a Lean Hydrogen Flame with Thickened Flame Model

Abstract In recent years, attention has been paid to hydrogen thanks to its carbon-free nature and its interesting characteristics as an energy vector. Despite the large number of numerical analyses regarding hydrocarbon combustion in all the steady and unsteady processes, few papers that cover all those aspects are available in the literature for hydrogen flames. Therefore, a numerical methodology to explore the complete ignition sequence from the spark release to the flame stabilization is validated on a single-sector hydrogen burner. In this context, a preliminary DNS investigation of laminar spherical expanding flames is performed using different diffusive transport models to isolate their impact. The present work, carried out within the European project HESTIA, investigates the atmospheric test rig installed at the Norwegian University of Science and Technology operating with a lean, perfectly premixed, hydrogen-air flame stabilized on a conical bluff body. Four simulations are performed adopting the Thickened Flame Model with an energy deposition strategy to assess the impact of preferential and thermal diffusion, as well as grid resolution, on flame dynamics. 3D flame structure visualization coupled with detailed PIV/OH-PLIF measurements allows the investigation of the key mechanisms involved during the ignition. The dynamic response of the flame through axial fluctuations once the ignition transient is concluded, is reconstructed by the numerical strategy employed. Although the overall behavior is almost unchanged by including or not thermal diffusion effects, their local impact on the flame is evident leading to a better agreement with experimental data.

Additive Manufacturing of Tough Silicone Via Large-Scale, High-Viscosity Vat Photopolymerization

Abstract In this work, a large-scale, high-viscosity vat photopolymerization additive manufacturing system is designed and fabricated to print 3D structures as large as 370 × 300 × 370 mm3 out of high-viscosity, low-reactivity elastomeric resins. A detailed overview is presented of the printer's design and capabilities, including a resin processing sub-system that stores and spreads high-viscosity resin; a roll-to-roll variable tensioning system to mitigate the separation forces after printing each layer; and a light patterning system that generates high-intensity light patterns across an area of 370 × 300 mm2 with a resolution of 3840 × 4320 pixels. The ability to print with both high-viscosity and low-reactivity resins and resins that require high-intensity light enables additive manufacturing of new classes of materials that could not be printed previously using vat photopolymerization techniques. These materials include highly reinforced silica nanoparticle composites, high-molecular-weight polymers such as silicones and acrylate or methacrylate resins, and low-reactivity resins such as photocurable platinum-catalyzed liquid silicone rubber.

3D Bioprinting Using Universal Fugitive Network Bioinks.

Three-dimensional (3D) bioprinting has emerged with potential for creating functional 3D tissues with customized geometries. However, the limited availability of bioinks capable of printing 3D structures with both high-shape fidelity and desired biological environments for encapsulated cells remains a key challenge. Here, we present a 3D bioprinting approach that uses universal fugitive network bioinks prepared by loading cells and hydrogel precursors (bioink base materials) into a 3D printable fugitive carrier. This approach constructs 3D structures of cell-encapsulated hydrogels by printing 3D structures using fugitive network bioinks, followed by cross-linking printed structures and removing the carrier from them. The use of the fugitive carrier decouples the 3D printability of bioinks from the material properties of bioink base materials, making this approach readily applicable to a range of hydrogel systems. The decoupling also enables the design of bioinks for the biological functionality of the final printed constructs without compromising the 3D printability. We demonstrate the generalizable 3D printability by printing self-supporting 3D structures of various hydrogels, including conventionally non-3D printable hydrogels and those with a low polymer content. We conduct preprinting screening of bioink base materials through 3D cell culture to select bioinks with high cell compatibility. The selected bioinks produce 3D constructs of cell-encapsulated hydrogels with both high-shape fidelity and high cell viability and proliferation. The universal fugitive network bioink platform could significantly expand 3D printable bioinks with customizable biological functionalities and the adoption of 3D bioprinting in diverse research and applied settings.

Metal Center-Tuned Photocatalytic Carbon Dioxide Reduction for Frameworks with the Tetraphenylethene-Imidazole Ligand.

As heterogeneous photocatalysts that can effectively transform CO2 to CO, two MOFs with different metal centers, namely, [M(tipe)(H2O)2](ClO4)2·solvent (M = Ni named as Ni-MOF and M = Co referred to as Co-MOF), were synthesized by reactions of 1,1,2,2-tetrakis(4-(imidazole-1-yl)phenyl)ethene (tipe) with the corresponding metal perchlorate. Both Ni-MOF and Co-MOF have 3D structures, in which the metal centers have the same coordination environment with the N4O2 donor set. Driven by visible light, the CO production catalyzed by Co-MOF is 6734.1 μmol g-1 with 45.3% selectivity, and in contrast, Ni-MOF has 4601.3 μmol g-1 CO production with 97.6% selectivity in 5 h. Through photoelectrochemical characterization, DFT calculations, and in situ FT-IR measurements, the photocatalytic CO2 reduction process catalyzed by Ni-MOF and Co-MOF was investigated. The results show that the metal center of the MOF is crucial for photocatalytic CO2 reduction. This work offers an innovative approach for controlling the performance of photocatalytic CO2 reduction through tuning the metal centers of architectures.

Metal-organic framework-derived hierarchical Ag/Ti3C2Tx/Co/C nanocomposite for enhanced electromagnetic wave absorption

The microwave absorption (MA) performance of 2D Ti3C2Tx is significantly restricted due to its lack of magnetic loss capacity and mismatched electromagnetic impedance. The Ag/Ti3C2Tx/Co/C (ATCC) structure, based on a unique 2D layered Ti3C2Tx, has shown exceptional electromagnetic wave absorption (EWA) properties. The addition of a silver nanoparticles enhances the polarization effect and conductance loss of Ti3C2Tx. By incorporating ZIF-67 with varying Co content, nanocomposite heterostructures and interfaces are formed in Ag/Ti3C2Tx. Moreover, the carbon source of organic ligand and the 3D network structure of Ti3C2Tx provide additional electronic transition channels and improve conductive loss. This modification results in non-uniform interfaces between Ti3C2Tx and metal nanoparticles, leading to electron accumulation and the formation of a micro-capacitance structure that generates interface polarization. Eddy current loss and magnetic loss from metal nanoparticles further enhance EWA properties. This study envisions a novel strategy for developing efficient Ti3C2Tx-based microwave absorbers modified with metal nanoparticles.

Construction of hierarchical and core-shell structured Co3O4@MnO2@NiO nanoarrays as binder-free electrodes for high-performance asymmetric supercapacitors

Remarkable specific capacity and excellent cycle stability of the electrode materials are vital prerequisites for their practical applications. Transition metal oxide-based materials have been extensively explored and employed as electrode materials for asymmetric supercapacitors. However, the actual specific capacitances of these materials are still far lower than their theoretically predicted values. Thus, it is essential to design transition metal oxide with novel structures in order to maximize their specific capacity and cycle stability. Herein, we constructs hierarchical and core-shell structured Co3O4@MnO2@NiO arrays on nickel foam (Co3O4@MnO2@NiO/NF) through a three-step hydrothermal-annealing process, and use them as a direct binder-free electrode for pseudocapacitors. The as-prepared layered hierarchical Co3O4@MnO2@NiO/NF electrode exhibits an impressive specific capacitance of 6.42 F cm−2 (2054 F g−1) at 1 mA cm−2 in a three-electrode configuration, which is largely because of the synergistic effect among Co3O4, MnO2 and NiO. Furthermore, the 3D nanoarray structure can provides a larger specific surface area, a rapid diffusion path, and more active sites that allow to achieve improved electrochemical performance. In addition, the assembled Co3O4@MnO2@NiO/NF//AC/NF ASC all-solid-state asymmetric supercapacitor (ASC) displays a remarkable energy density (30.7 Wh kg−1 at 400.4 W kg−1), demonstrating that this all-solid-state ASC owns considerable potential for practical applications in such high-performance energy storage devices.

Perspective on Water-Soluble Two-Photon Initiator for Two-Photon Polymerization.

Two-photon polymerization (TPP) as an unparalleled technology empowers the rapid prototyping of customized three-dimensional (3D) micro/nanostructures, garnering noticeable interest in tissue engineering, drug delivery, and regenerative medicine. These applications have a high requirement on the biocompatibility and integrity of 3D structures. Therefore, it is important to develop two-photon initiator with good water-solubility, initiation efficiency, and biocompatibility. Here, we share our insights into the development of a water-soluble two-photon initiator (WTPI) and applications from the material and manufacturing perspective. We highlight the nonlinear optical properties and the synthesis of WTPI through three pathways. Then we further demonstrate the applications of the TPP technique in the aqueous phase in the fields of tissue engineering, 4D printing, and ceramic manufacturing. Finally, a general conclusion and outlook are provided for the future development and application of WTPI.

Nuclear expansion and chromatin structure remodeling in mouse aging neurons

Abstract Aging, particularly in the brain, involves impairments in multiple cellular functions, many regulated at the nucleus. Chromatin structure plays a critical role in regulating gene expression and the maintenance of genomic stability. During differentiation, each cell type acquire their unique topology, this should be kept for a lifetime, but may deteriorate as we age. However, the effects of aging on the chromatin 3D structure of neurons remain largely unknown and much has been inferred from senescent cells. By combining chromosome conformation capture and microscopy techniques, we investigated cortical neurons of young and aged mice and discovered signs of neuronal nuclear expansion during neuronal aging, leading to increased distances between chromosomes. This expansion alters the topology of compartments, topologically associating domains (TADs) and chromatin loops. While larger TADs tend to dissociate, smaller TADs and loops exhibit strengthened interactions of chromatin in aged neurons. These topological changes impact the borders of TADs, resulting in weakening, this is parallel to Lamin-B weakening and nuclear envelope alterations. We attribute these alterations to changes in physical forces of an expanding nucleus, driving the distancing of chromosomes filling a growing nuclear area, affecting gene expression and topology, contributing to the functional declines observed during aging.

Cyclic Atomic Layer Etching of PdSe2

AbstractThe unique characteristic of 2D transition‐metal dichalcogenide (TMD) semiconductor materials such as PdSe2 is the ability of the bandgap to vary on the basis of the number of layers present. This variation results in a broad bandgap range spanning from semi‐metallic to semiconducting materials, underscoring the significance of precisely controlling the material thickness. In this study, the thicknesses of chemical vapor deposited PdSe2 films are precisely controlled layer‐by‐layer via cyclic atomic layer etching (ALE), which comprised a radical adsorption step generated by oxygen and chlorine plasmas, followed by a desorption step with an organic solvent vapor such as formic acid. Cyclic etching with one monolayer of PdSe2/cycle is achieved using both types of adsorption gases while maintaining the ratio of Se/Pd underlying PdSe2 at ≈2. This cyclic ALE method is also applicable for smoothing TMD material surfaces by isotropically removing individual rough surface layers. Because this etching method only utilizes chemical reactions with radicals generated by plasmas and organic vapors, it is not only unaffected by the physical damage caused by the irradiation of energetic particles such as ions in plasmas, but also is applicable to 3D structure processing.

Protein Structure Inspired Discovery of a Novel Inducer of Anoikis in Human Melanoma

Drug discovery historically starts with an established function, either that of compounds or proteins. This can hamper discovery of novel therapeutics. As structure determines function, we hypothesized that unique 3D protein structures constitute primary data that can inform novel discovery. Using a computationally intensive physics-based analytical platform operating at supercomputing speeds, we probed a high-resolution protein X-ray crystallographic library developed by us. For each of the eight identified novel 3D structures, we analyzed binding of sixty million compounds. Top-ranking compounds were acquired and screened for efficacy against breast, prostate, colon, or lung cancer, and for toxicity on normal human bone marrow stem cells, both using eight-day colony formation assays. Effective and non-toxic compounds segregated to two pockets. One compound, Dxr2-017, exhibited selective anti-melanoma activity in the NCI-60 cell line screen. In eight-day assays, Dxr2-017 had an IC50 of 12 nM against melanoma cells, while concentrations over 2100-fold higher had minimal stem cell toxicity. Dxr2-017 induced anoikis, a unique form of programmed cell death in need of targeted therapeutics. Our findings demonstrate proof-of-concept that protein structures represent high-value primary data to support the discovery of novel acting therapeutics. This approach is widely applicable.

Vertically Stacked Broadband GNIF‐MoS2/p‐Ge Photodetector for Dark Current Suppression, High Photoresponse, and Ultrafast Transient Response

AbstractThe proposed model structure, featuring a gold (Au) nano‐island film (GNIF) integrated with a vertically stacked van der Waals heterojunction and offering an elegant platform for high‐performance, efficient, and sensitive photodetection across a broad spectral range, is designated as GNIF‐MoS₂/p‐Ge(MoS2 = Molybdenum disulfide, p‐Ge = p type germanium). The GNIF is fabricated via ultrathin film deposition, based on the surface dewetting properties of MoS2. The as‐fabricated photodetector (PD), offering ≈20 times reduction in dark current and characterized by wavelength‐dependent high responsivity (R(λ)), photoconductive gain (G(λ)), and detectivity (D(λ)), respond to a broad spectral range from visible light (400 nm) to short wave infrared (SWIR) (1600 nm). The ultrahigh transient response (τr) is found to be ≈2.5 and 16 µs for the 470 (visible light) and 1550 (SWIR) nm wavelengths, respectively, resulting in 3‐dB bandwidths of up to ≈48 kHz, which is considered high for such devices. To understand the inherent mechanisms of broadband detection and the high photoresponse and ultrafast transient response of PDs, a meticulous investigation is conducted on the wavelength‐dependent behaviors, depletion width changes, and material properties. The results provide valuable insights and a basis for the construction of suitable PDs based on nanometer‐thin metal films, 2D semiconductors, and a 3D hybrid structure.

An Intelligent Proofreading for Remote Skiing Actions Based on Variable Shape Basis

AbstractThe current proofreading algorithms for action regulation mainly recover the 3D structure and action information of non-rigid objects from image sequences by factorization. Most of algorithms assume that the camera model is an affine model. This assumption only holds if the size and depth of the object change very little relative to the distance from the object to the camera, which is in the case of fixed-shape basis. When the object is very close to the camera, this assumption causes a large reconstruction error. This paper solves this problem by the intelligent proofreading algorithms for remote skiing teaching actions based on variable shape basis. Firstly, the improved Retinex algorithm is used to enhance the multi-frame video images of skiing actions to make the action details more prominent. Then, measurement matrix is calculated after eliminating the translation vector by coordinate transformation. Under the condition of rank constraint, the measurement matrix is decomposed by singular value decomposition algorithm, and the correct shape basis structure of 3D action features can be obtained by using the variable shape basis. Finally, by randomly initializing a parameter, the optimized parameter and the least square algorithm are used to optimize the randomly initialized parameter further. The iteration until the convergence of the objective function can be used to calculate the deformation degree of the actions. The test results show that this algorithm improves the proofreading accuracy of action regulation in skiing teaching, and the proofreading results of various uploaded sliding actions are correct, which can be applied to remote skiing teaching and community learning.

Understanding Cytochrome P450 Enzyme Substrate Inhibition and Prospects for Elimination Strategies.

Cytochrome P450 (CYP450) enzymes, which are widely distributed and pivotal in various biochemical reactions, catalyze diverse processes such as hydroxylation, epoxidation, dehydrogenation, dealkylation, nitrification, and bond formation. These enzymes have been applied in drug metabolism, antibiotic production, bioremediation, and fine chemical synthesis. Recent research revealed that CYP450 catalytic kinetics deviated from the classic Michaelis-Menten model. A notable substrate inhibition phenomenon that affects the catalytic efficiency of CYP450 at high substrate concentrations was identified. However, the substrate inhibition of various reactions catalyzed by CYP450 enzymes have not been comprehensively reviewed. This review describes CYP450 substrate inhibition examples and atypical Michaelis-Menten kinetic models, and provides insight into mechanisms of these enzymes. We also reviewed 3D structure and dynamics of CYP450 with substrate binding. Outline methods for alleviating substrate inhibition in CYP450 and other enzymes, including traditional fermentation approaches and protein engineering modifications. The comprehensive analysis presented in this study lays the foundation for enhancing the catalytic efficiency of CYP450 by deregulating substrate inhibition.

Identification of novel RANKL inhibitors through in silico analysis

Receptor activator of nuclear factor-κB ligand (RANKL) is considered the principal regulator of osteoclast differentiation. Therefore, strategies interfering with the RANKL-RANK signaling pathway may effectively inhibit osteoclast differentiation and mitigate bone resorption. Consequently, RANKL has become a promising target for new drug design strategies. Despite extensive research on specific drugs and antibodies, only a few have shown efficacy in treating osteoporosis. To address this challenge, we aimed to explore new approaches for designing drugs for osteoporosis. In this study, a 3D quantitative structure–activity relationship (QSAR) pharmacophore model was built for RANKL with reference to known inhibitor IC50 values. The optimal pharmacophore model was then employed as a 3D query to screen databases for novel lead compounds. The obtained compounds were subjected to ADMET and TOPKAT analyses to predict drug pharmacokinetics and toxicity. Molecular docking and de novo evolution approaches were applied to verify the docking binding affinities of the compounds. Five candidate compounds were subjected to further in vitro analyses to assess their anti-osteoporotic effects, among which compound 4 demonstrated significant inhibitory activity, achieving an inhibitory rate of 92.6 % on osteoclastogenesis at a concentration of 10 μM. Subsequent molecular dynamics (MD) simulations to assess the stability and behavior of compound 4 and its evolved variant, ZINC00059014397_Evo, within the RANKL binding site revealed that the variant is a potential therapeutic agent for targeting osteoclasts. This study offers valuable insights for developing next generation RANKL inhibitors for osteoporosis treatments.

In Situ Growth of MoS2 Onto Co-Based MOF Derivatives Toward High-Efficiency Quantum Dot-Sensitized Solar Cells.

Quantum dot sensitized solar cells (QDSCs) represent a promising third-generation photovoltaic technology, boasting a high theoretical efficiency of 44% and cost efficiency. However, their practical efficiency is constrained by reduced photovoltage (Voc) and fill factor (FF). One primary reason is the inefficient charge transfer and elevated recombination rates at the counter electrode (CE). In this work, a novel CE composed of a titanium mesh loaded with Co,N─C@MoS2 is introduced for the assembly of QDSCs. The incorporation of nanosized MoS2 enhances the density of catalytic sites, while the Co,N─C component ensures high conductivity and provides a substantial active surface area. Additionally, the titanium mesh's 3D structure serves as an effective electrical conduit, facilitating rapid electron transfer from the external circuit to the composite. These improvements in catalytic activity, charge transfer rate, and stability of the CE significantly enhance the photovoltaic performance of QDSCs. The optimized cells achieve a groundbreaking power conversion efficiency (PCE) of 16.39%, accompanied by a short-circuit current density (Jsc) of 27.26mA cm-2, Voc of 0.818V, and FF of 0.735. These results not only offer a new strategy for designing electrodes with high catalytic activity but also underscore the promising application of the Co,N─C@MoS2 composite in enhancing QDSC technology.