A5035944985- Electrocatalysts for Energy Conversion
- Advanced Photocatalysis Techniques
- Perovskite Materials and Applications
- Advanced battery technologies research
- Computational Drug Discovery Methods
- Quantum Dots Synthesis And Properties
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Catalytic Processes in Materials Science
- 2D Materials and Applications
- Fuel Cells and Related Materials
- Advancements in Battery Materials
- Graphene research and applications
- MXene and MAX Phase Materials
- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- CO2 Reduction Techniques and Catalysts
- Chalcogenide Semiconductor Thin Films
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Protein Structure and Dynamics
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Thermoelectric Materials and Devices
- Covalent Organic Framework Applications
- Advanced Battery Materials and Technologies
Soochow University
2016-2025
Sun Yat-sen University
2016-2025
Macau University of Science and Technology
2021-2025
Hainan Medical University
2025
China Pharmaceutical University
2025
Shandong Academy of Sciences
2025
Macao Polytechnic University
2025
Institute of Molecular Functional Materials
2016-2025
The Seventh Affiliated Hospital of Sun Yat-sen University
2025
Yunnan University
2025
The Molecular Mechanics/Poisson−Boltzmann Surface Area (MM/PBSA) and the Mechanics/Generalized Born (MM/GBSA) methods calculate binding free energies for macromolecules by combining molecular mechanics calculations continuum solvation models. To systematically evaluate performance of these methods, we report here an extensive study 59 ligands interacting with six different proteins. First, explored effects length dynamics (MD) simulation, ranging from 400 to 4800 ps, solute dielectric...
We evaluated the capabilities of ten molecular docking programs to predict ligand binding poses (sampling power) and rank affinities (scoring power).
Abstract In molecular docking, it is challenging to develop a scoring function that accurate conduct high‐throughput screenings. Most functions implemented in popular docking software packages were developed with many approximations for computational efficiency, which sacrifices the accuracy of prediction. With advanced technology and powerful hardware nowadays, feasible use rigorous functions, such as mechanics/Poisson Boltzmann surface area (MM/PBSA) mechanics/generalized Born (MM/GBSA)...
Using different evaluation strategies, we systemically evaluated the performance of MM/GBSA and MM/PBSA methodologies based on more than 1800 protein–ligand crystal structures in PDBbind database.
Abstract Separating molecules or ions with sub-Angstrom scale precision is important but technically challenging. Achieving such a precise separation using membranes requires Angstrom pores high level of pore size uniformity. Herein, we demonstrate that solute-solute can be achieved polyamide formed via surfactant-assembly regulated interfacial polymerization (SARIP). The dynamic, self-assembled network surfactants facilitates faster and more homogeneous diffusion amine monomers across the...
Abstract Selective CO 2 reduction to formic acid or formate is the most technologically and economically viable approach realize electrochemical valorization. Main group metal–based (Sn, Bi, In, Pb, Sb) nanostructured materials hold great promise, but are still confronted with several challenges. Here, current status, challenges, future opportunities of main for reviewed. Firstly, fundamentals presented, including technoeconomic viability different products, possible reaction pathways,...
Identification of catalytic sites for oxygen reduction reaction (ORR) and evolution (OER) in carbon materials remains a great challenge. Here, we construct pyridinic-N-dominated doped graphene with abundant vacancy defects. The optimized sample an ultrahigh pore volume (3.43 cm3 g–1) exhibits unprecedented ORR activity half-wave potential 0.85 V alkaline. For the first time, density functional theory results indicate that quadri-pyridinic N-doped site synergized defect is active site, which...
We have thoroughly investigated the performance of MM/GBSA and MM/PBSA methodologies on virtual screening based various protocols for kinase targets.
Electrocatalytic water oxidation is a rate-determining step in the splitting reaction. Here, we report one single atom W6+ doped Ni(OH)2 nanosheet sample (w-Ni(OH)2) with an outstanding oxygen evolution reaction (OER) performance that is, 1 M KOH medium, overpotential of 237 mV obtained reaching current density 10 mA/cm2. Moreover, at high 80 mA/cm2, value 267 mV. The corresponding Tafel slope measured to be 33 mV/dec. d0 low spin-state has more outermost vacant orbitals, resulting and OH-...
Here, we systematically investigated how the force fields and partial charge models for ligands affect ranking performance of binding free energies predicted by Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) Mechanics/Generalized Born (MM/GBSA) approaches. A total 46 small molecules targeted to five different protein receptors were employed test following issues: (1) impact AMBER (ff99, ff99SB, ff99SB-ILDN, ff03, ff12SB) on MM/GBSA, (2) influence time scale molecular dynamics...
Understanding protein-protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with PPIs pharmaceutical significance. Protein-protein docking can afford the atomic structural details of complexes, but accurate prediction three-dimensional structures for systems still notoriously difficult due in part lack an ideal scoring function docking. Compared most functions used docking, Molecular Mechanics/Generalized Born...
In hydrogen production, the anodic oxygen evolution reaction (OER) limits energy conversion efficiency and also impacts stability in proton-exchange membrane water electrolyzers. Widely used Ir-based catalysts suffer from insufficient activity, while more active Ru-based tend to dissolve under OER conditions. This has been associated with participation of lattice (lattice oxidation mechanism (LOM)), which may lead collapse crystal structure accelerate leaching Ru species, leading low...
Reversible electrochemical storage of alkali metal ions is the basis many secondary batteries. Over years, various electrode materials are developed and optimized for a specific type (Li+ , Na+ or K+ ), yet there very few (if not none) candidates that can serve as universal host material all them. Herein, facile solvothermal method to prepare VS2 nanosheet assemblies. Individual nanosheets featured with atomic layer thickness, they hierarchically arranged minimized stacking. Electrochemical...
High-efficiency and high-selectivity catalytic oxidation of alkanes under mild conditions is a major objective current catalysis chemistry chemical production. Despite extensive development efforts on new catalysts for cyclohexane oxidation, commercial processes still suffer from low conversion, poor selectivity, excessive production waste. We demonstrate the design synthesis composites made metal nanoparticles carbon quantum dots (CQDs) high-efficiency photocatalyst systems green...
Abstract In electrochemical energy storage and conversion systems, the anodic oxygen evolution reaction (OER) accounts for a large proportion of consumption. The electrocatalytic urea oxidation (UOR) is one promising alternatives to OER, owing its low thermodynamic potential. However, sluggish UOR kinetics, potential in practical use has not been unlocked. Herein, we developed tungsten‐doped nickel catalyst (Ni‐WO x ) with superior activity towards UOR. Ni‐WO exhibited record fast kinetics...
Abstract Currently, platinum-based electrocatalysts show the best performance for hydrogen evolution. All evolution reaction catalysts should however obey Sabatier’s principle, that is, adsorption energy of to catalyst surface be neither too high nor low balance between and desorption. To overcome limitation this here we choose a composite (rhodium/silicon nanowire) catalyst, in which occurs on rhodium with large while silicon small energy. We is stable better activity than nanoparticles...
Discovery of thermoelectric materials has long been realized by the Edisonian trial and error approach. However, recent progress in theoretical calculations, including ability to predict structures unknown phases along with their thermodynamic stability functional properties, enabled so-called inverse design Compared traditional discovery, approach potential substantially reduce experimental efforts needed identify promising compounds target functionalities. By adopting this approach, here...
The narrowest armchair graphene nanoribbon (AGNR) with five carbons across the width of GNR (5-AGNR) was synthesized on Au(111) surfaces via sequential dehalogenation processes in a mild condition by using 1,4,5,8-tetrabromonaphthalene as molecular precursor. Gold-organic hybrids were observed high-resolution scanning tunneling microscopy and considered intermediate states upon AGNR formation. Scanning spectroscopy reveals an unexpectedly large band gap Δ = 2.8 ± 0.1 eV surface which can be...
Abstract Black phosphorus (BP) is an interesting two‐dimensional material with low‐cost and abundant metal‐free properties used as one cocatalyst for photocatalytic H 2 production. However, the BP quantum dot (BPQD) not studied. Herein, first time, BPQD introduced a hole‐migration of layered g‐C 3 N 4 visible‐light‐driven hydrogen generation. A high‐vacuum stirring method developed loading without dissociation BP. The coupled on surface to form heterojunction structure. 7% BPQD–C samples...
The Janus structures of transition metal dichalcogenides with an intrinsic dipole have been proposed as efficient photocatalysts for water splitting, and successfully synthesized recently. However, the mechanism their superior photocatalytic activities are not understood. Here, we systematically investigate molybdenum (MoXY, X/Y = O, S, Se, Te), by studying band gaps, redox energy levels electrons holes separation, first-principles calculations. dipoles in cause notable bending to achieve...
The alkaline stability of imidazolium salts and imidazolium-based anion-exchange membranes (AEMs) was investigated in this work. C2-substituted (with methyl, isopropyl or phenyl groups) salts, 3-ethyl-1,2-dimethyl bromine ([EDMIm][Br]), 3-ethyl-2-isopropyl-1-methylimidazolium ([EIMIm][Br]), 3-ethyl-1-methyl-2-phenyl- ([EMPhIm][Br]), were synthesized characterized. effect the C2-substitution on by 1H 13C NMR spectroscopy. Compared with C2-unsubstituted salt, 3-ethyl-1-methylimidazolium...
The electrocatalytic urea oxidation reaction (UOR) provides more economic electrons than water for various renewable energy-related systems owing to its lower thermodynamic barriers. However, it is limited by sluggish kinetics, especially CO2 desorption steps, masking energetic advantage compared with oxidation. Now, a lattice-oxygen-involved UOR mechanism on Ni4+ active sites reported that has significantly faster kinetics the conventional mechanisms. Combined DFT, 18 O isotope-labeling...