A5085676007- Methane Hydrates and Related Phenomena
- Graphene research and applications
- Spacecraft and Cryogenic Technologies
- CO2 Sequestration and Geologic Interactions
- Nanopore and Nanochannel Transport Studies
- Carbon Nanotubes in Composites
- nanoparticles nucleation surface interactions
- Calcium Carbonate Crystallization and Inhibition
- MXene and MAX Phase Materials
- Aluminum Alloy Microstructure Properties
- Bone Tissue Engineering Materials
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Climate variability and models
- Aluminum Alloys Composites Properties
- Hydrocarbon exploration and reservoir analysis
- Thermal properties of materials
- Advanced biosensing and bioanalysis techniques
- Diamond and Carbon-based Materials Research
- Graphene and Nanomaterials Applications
- Membrane Separation Technologies
- Electric Motor Design and Analysis
- Crystallization and Solubility Studies
- Advanced Nanomaterials in Catalysis
- Paleontology and Stratigraphy of Fossils
Xiamen University
2016-2025
Beihang University
2012-2024
Panzhihua University
2021-2024
China Electric Power Research Institute
2024
Universidad del Noreste
2024
Soochow University
2024
North China Electric Power University
2024
Northeastern University
2023-2024
Beijing Institute of Technology
2024
Songshan Lake Materials Laboratory
2024
The regeneration of tooth enamel, the hardest biological tissue, remains a considerable challenge because its complicated and well-aligned apatite structure has not been duplicated artificially. We herein reveal that rationally designed material composed calcium phosphate ion clusters can be used to produce precursor layer induce epitaxial crystal growth enamel apatite, which mimics biomineralization crystalline-amorphous frontier hard tissue development in nature. After repair, damaged...
Metal-organic frameworks (MOFs) have attracted significant research interest in biomimetic catalysis. However, the modulation of activity MOFs by precisely tuning coordination metal nodes is still a challenge. Inspired metalloenzymes with well-defined structures, series containing halogen-coordinated copper (Cu-X MOFs, X = Cl, Br, I) are employed to elucidate their structure-activity relationship. Intriguingly, experimental and theoretical results strongly support that halogen atoms directly...
Abstract Developing nanozymes with effective reactive oxygen species (ROS) scavenging ability is a promising approach for osteoarthritis (OA) treatment. Nonetheless, numerous lie in their relatively low antioxidant activity. In certain circumstances, some of these may even instigate ROS production to cause side effects. To address challenges, copper‐based metal–organic framework (Cu MOF) nanozyme designed and applied OA Cu MOF exhibits comprehensive powerful activities (i.e., SOD‐like,...
The YAP-TEAD protein-protein interaction (PPI) mediates the oncogenic function of YAP, and inhibitors this PPI have potential usage in treatment YAP-involved cancers. Here we report design synthesis potent cyclic peptide interaction. A truncation study YAP interface 3 identified YAP(84-100) as a weak inhibitor (IC50 = 37 μM), an alanine scan revealed beneficial mutation, D94A. Subsequent replacement native cation-π with optimized disulfide bridge for conformational constraint synergistic...
Abstract Heteroaryldihydropyrimidine (HAP) and sulfamoylbenzamide (SBA) are promising non-nucleos(t)ide HBV replication inhibitors. HAPs known to promote core protein mis-assembly, but the molecular mechanism of abnormal assembly is still elusive. Likewise, status induced by SBA remains unknown. Here we show that SBA, unlike HAP, does not mis-assembly. Interestingly, two reference compounds HAP_R01 SBA_R01 bind same pocket at dimer-dimer interface in crystal structures Y132A hexamer. The...
Many animals such as crustacean periodically undergo cyclic molt of the exoskeleton. During this process, amorphous calcium mineral phases are biologically stabilized by magnesium and reserved for subsequent rapid formation new shell tissue. However, it is a mystery how living organisms can regulate transition precursor precisely. We reveal that mineralization from precursors associated with presence Asp-rich proteins. It suggested cooperative effect compound result into crystallization...
Hippo signaling pathway is emerging as a novel target for anticancer therapy because it plays key roles in organ size control and tumorigenesis. As the downstream effectors, Yes-associated protein (YAP)-transcriptional enhancer activation domain family member (TEAD) association essential YAP-driven oncogenic activity, while TEAD largely dispensable normal tissue growth. We present design of YAP-like peptides (17mer) to occupy interface 3 on TEAD. Introducing cysteines at YAP sites 87 96 can...
This paper presents three criteria for evaluating the motoring operations of switched reluctance motor (SRM) drives electric vehicles (EVs). They imply torque, copper loss, and torque ripple, respectively. The effects turn-off turn-on angles on these are investigated under hysteresis current control. To fulfill best operation, consequently, multiobjective optimization function is developed by using weight factors groups base values: correct balance between maximum average per root mean...
Organisms use inorganic ions and macromolecules to regulate crystallization from amorphous precursors, endowing natural biominerals with complex morphologies enhanced properties. The mechanisms by which modifiers enable these shape-preserving transformations are poorly understood. We used in situ liquid-phase transmission electron microscopy follow the evolution calcium carbonate calcite presence of additives. A combination contrast analysis infrared spectroscopy shows that Mg ions, widely...
Pristine monocrystalline molybdenum disulfide (MoS2) possesses high mechanical strength comparable to that of stainless steel. Large-area chemical-vapor-deposited monolayer MoS2 tends be polycrystalline with intrinsic grain boundaries (GBs). Topological defects and size skillfully alter its physical properties in a variety materials; however, the polycrystallinity role played performance emerging single-layer remain largely unknown. Here, using large-scale atomistic simulations, GB...
Atmospheric reanalysis reproduces the past atmospheric conditions through assimilation of historical meteorological observations with fixed version a numerical weather prediction (NWP) model and data (DA) system. It is widely used in weather, climate, even business-related research applications. This paper reports development CMA's first-generation global (RA) covering 1979–2018 (CRA-40; CRA refers to CMA-RA). CRA-40 produced by using Global Spectral Model (GSM)/Gridpoint Statistical...
Abstract Acute pancreatitis (AP) is a potentially life‐threatening inflammatory disease that can lead to the development of systemic response syndrome and its progression severe acute pancreatitis. Hence, there an urgent need for rational design highly efficient antioxidants treat AP. Herein, optimized Cu‐based metal–organic framework (MOF) nanozyme with exceptional antioxidant activity introduced, designed effectively alleviate AP, by engineering metal coordination centers in MN2Cl2 (M =...
Abstract Newly-synthesized structure T (sT) hydrate show promising practical applications in hydrogen storage and transport, yet the properties remain poorly understood. Here, we develop a machine learning potential (MLP) of sT derived from quantum-mechanical molecular dynamics (MD) simulations. Using this MLP forcefield, structural, diffusion, mechanical thermal are extensively explored. It is revealed that translational rotational mobilities molecule limited due to unique shape finite...
Unwanted nonspecific adsorption caused by biomolecules influences the lifetime of biomedical devices and sensing performance biosensors. Previously, we have designed B-M-E triblock proteins that rapidly assemble on inorganic surfaces (gold silica) render those antifouling. The a surface-binding domain B, multimerization M an antifouling E. Many technologies involve organic (polymeric) where could potentially be used. In this study, computationally experimentally investigate assembly...
A bio-inspired graphene nanopore that could achieve the function of K<sup>+</sup> channel KcsA is presented.
Abstract Clathrate hydrates find diverse significant applications including but not limited to future energy resources, gas storage and transport, separation, water desalination, refrigeration. Studies on the nucleation, growth, dissociation, micro/nanoscale properties of clathrate that are utmost importance for those challenging by experiments can be accessible molecular simulations. By this method, however, identification cage structures extract useful insights is highly required. Herein,...
Described herein is the first-time disclosure of Linvencorvir (RG7907), a clinical compound and hepatitis B virus (HBV) core protein allosteric modulator, for treatment chronic HBV infection. Built upon structure hetero aryl dihydropyrimidine, RG7907 was rationally designed by combining all drug-like features low CYP3A4 induction, potent anti-HBV activity, high metabolic stability, hERG liability, favorable animal pharmacokinetic (PK) profiles. In particular, chemistry strategy to mitigate...
Natural gas hydrates (NGHs) hold immense potential as a future energy resource and for sustainable applications such capture storage. Due to the challenging formation conditions, however, their mechanical properties remain poorly understood. Herein, characteristics of tetrahydrofuran (THF) hydrates, proxy methane were investigated at different ice contents, strain rates, temperatures using uniaxial compressive experiments. The results unveil distinct behavior in peak strength THF with...
In this Letter we assess the effect of graphene nanopore geometries on DNA sequencing by considering fragments including A, T, C, G, and 5-methylcytosine (MC) pulled out nanopores different with diameters down to ∼1 nm. Using steered molecular dynamics simulations it is demonstrated that bases (A, MC) can be indentified at single-base resolution through characteristic peaks force profile in a circular but not other asymmetric geometries. Our study suggests surface should modified as...
In biomedical applications, it is very desirable to monitor the in vivo state of implanted devices, i.e., tracking location, state, and interaction between devices cell tissues. To achieve this goal, a generic strategy soft materials meso‐functionalization presented. This acquire silk fibroin (SF) with added functions, bioimaging/sensing. The functionalization by 3D assembly functional components, lanthanide(Ln)‐doped upconversion nanoparticles (UCNPs) on mesoscopic scale fluorescent...