A5082445232- Metal-Catalyzed Oxygenation Mechanisms
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Organic Electronics and Photovoltaics
- Metalloenzymes and iron-sulfur proteins
- Cellular Mechanics and Interactions
- Protein Structure and Dynamics
- Microbial metabolism and enzyme function
- Conducting polymers and applications
- Enzyme Catalysis and Immobilization
- Electrocatalysts for Energy Conversion
- Advanced oxidation water treatment
- Hydrogen Storage and Materials
- Organic Light-Emitting Diodes Research
- Enzyme Production and Characterization
- Computational Drug Discovery Methods
- Ammonia Synthesis and Nitrogen Reduction
- Redox biology and oxidative stress
- Force Microscopy Techniques and Applications
- Microtubule and mitosis dynamics
- Advanced Fluorescence Microscopy Techniques
- RNA and protein synthesis mechanisms
- Lanthanide and Transition Metal Complexes
- Machine Learning in Materials Science
- Polysaccharides Composition and Applications
Shantou University
2018-2025
Shantou University Medical College
2018-2025
Changchun University of Science and Technology
2011-2025
Guangzhou University
2021
Translational Research Informatics Center (Japan)
2021
Lund University
1993-2020
Institute of Theoretical Physics
2018
Renmin University of China
2012-2016
O-O bond formation catalyzed by a variety of β-octafluoro hangman corrole metal complexes was investigated using density functional theory methods. Five transition elements, Co, Fe, Mn, Ru, and Ir, that are known to lead water oxidation were examined. Our calculations clearly show the formal Co(V) catalyst has Co(IV)-corrole(•+) character is most efficient oxidant among all eight transition-metal complexes. The barriers found change in following order: ≪ Fe(V) < Mn(V) Ir(V) Co(IV) Ru(V)...
Oxygen activation by homoprotocatechuate 2,3-dioxygenase (HPCD) was investigated quantum mechanical/molecular mechanical (QM/MM) calculations. Our results demonstrated that the semiquinone substrate radical-FeII-superoxo (SQ•–FeII–O2•−) and corresponding FeIII-superoxo species are both present within protein environment. Moreover, we also located a species, which possesses hybrid SQ•–FeII–O2•−/FeIII–O2•− character (so-called state) with hydrogen bond between His200 proximal oxygen. found to...
The iron(IV)-oxo (ferryl) intermediate has been amply established as the principal oxidant in nonheme enzymes and key player C-H bond activations functionalizations. In contrast to this status, our present QM/MM calculations of mechanism fosfomycin biosynthesis (a broad range antibiotic) by HppE enzyme rule out reactive species hydrogen abstraction (H-abstraction) step pro-R from (S)-2-hydroxypropylphosphonic substrate. Moreover, study reveals that ferryl is bypassed HppE, while actual an...
We have estimated the binding affinity of three sets ligands heat-shock protein 90 in D3R grand challenge blind test competition. employed four different methods, based on five crystal structures: first, we docked to proteins with induced-fit docking Glide software and calculated affinities energy functions. Second, structures were minimised a continuum solvent MM/GBSA method (molecular mechanics combined generalised Born solvent-accessible surface area solvation). Third, re-optimised by...
Formate dehydrogenases (FDHs) are metalloenzymes that catalyse the reversible conversion of formate to carbon dioxide. Since such a process may be used combat greenhouse effect, FDHs have been extensively studied by experimental and theoretical methods. However, reaction mechanism is still not clear; instead five putative mechanisms suggested. In this work, FDH was computational Combined quantum mechanical molecular mechanic (QM/MM) optimisations were performed obtain geometries. To get more...
2-Aminophenol 1,6-dioxygenase (APD) is an extradiol dioxygenase responsible for the ring cleavage of 2-aminophenol (2AP) at position ortho to hydroxyl substituent. To elucidate reaction mechanism, we conducted quantum mechanical/molecular mechanical (QM/MM) calculations. The mode binding substrate (monodentate or bidentate) iron center was found have a crucial role in dioxygen activation. Fe–O2 adducts with 2AP bound bidentately has quintet ground state having FeIII–superoxo character, while...
[NiFe] hydrogenases catalyse the reversible conversion of molecular hydrogen to protons and electrons. This seemingly simple reaction has attracted much attention because prospective use H2 as a clean fuel. In this paper, we have studied how binds active site enzyme. Combined quantum mechanical mechanics (QM/MM) optimisation was performed obtain geometries, using both TPSS B3LYP density-functional theory (DFT) methods considering singlet triplet states Ni(ii) ion. To get more accurate...
Y6 is a new type of non-fullerene acceptor, which has led to power conversion efficiencies single-junction polymer solar cells over 17% when combined with careful choice polymeric donors. However, the excited state characteristics Y6, closely correlated its opto-electronic applications, are not clear yet. In this work, we studied properties solution and film, by using steady-state time-resolved spectroscopies as well time-dependent density functional theory (TD-DFT) calculations. UV-Vis...
Fascin actin-bundling protein 1 (Fascin) is highly expressed in a variety of cancers, including esophageal squamous cell carcinoma (ESCC), working as an important oncogenic and promoting the migration invasion cancer cells by bundling F-actin to facilitate formation filopodia invadopodia. However, it not clear how exactly function regulated acetylation cells. Here, ESCC cells, histone acetyltransferase KAT8 catalyzed lysine 41 (K41) acetylation, inhibit Fascin-mediated Furthermore,...
Background: Lysyl oxidase-like 2 (LOXL2) is a metalloenzyme that catalyzes oxidative deamination ε-amino group of lysine. It has been found LOXL2 promotor for the metastasis and invasion in kinds tumors. Previous studies show disulfide bonds are important components LOXL2, their bioactivity can be regulated by those bonds. In this way, small molecule covalently binds to thiol cysteine residue could an effective way change function blocking formation bond. Objective: This investigation aiming...
With the increasing demand for precise identification of underwater targets, development advanced detection technologies has become a pivotal area research. This study presents design and implementation laser-based system that leverages polarization characteristics to significantly enhance accuracy target capabilities in complex aquatic environments. A key innovation this research lies application dual-frequency modulation technology using 532 nm pulsed laser. By modulating high-frequency...
Understanding charge photogeneration processes in polymer solar cells utilizing polymerized Y-molecule acceptors (PYMAs) is of great importance for design and optimization high-performance cells. In this work, excited state dynamics PYMAs (PYT, PY-DT) corresponding were comparably studied with those Y small molecules (Y5, Y6) by using the steady time-resolved spectroscopies as well time-dependent density functional theory calculation. We find that PYMA films exhibit smaller Stokes shifts...
Precisely evaluating the protein-ligand interaction is crucial in drug screening and optimization. There are significant advances application of machine learning approaches to developing scoring functions recent years. However, traditional docking softwares existing deep-learning methods remain unsolved limitations terms pose quality binding affinity prediction accuracy. Furthermore, learning-based hard generalize unseen cases due scarcity structure-affinity data, mostly lack physical...
Precisely evaluating the protein-ligand interaction is crucial in drug screening and optimization. There are significant advances application of machine learning approaches to developing scoring functions recent years. However, traditional docking softwares existing deep-learning methods remain unsolved limitations terms pose quality binding affinity prediction accuracy. Furthermore, learning-based hard generalize unseen cases due scarcity structure-affinity data, mostly lack physical...
Deep neural network-based programs can be applied to protein structure modeling by inputting amino acid sequences. Here, we aimed evaluate the AlphaFold2-modeled myocilin wild-type and variant structures compare experimentally determined structures. Molecular dynamic ligand binding properties of were also analyzed. showed high similarities in overall mutant structures, but orientations geometries side chains slightly different. The olfactomedin-like domain modeled missense fewer folding...
Fascin is a major actin-binding protein (ABP) for stabilizing filopodia to support efficient adhesion and migration of cancer cells. also highly expressed in metastatic tumors. Disrupting the site (ABS) on fascin constitutes critical approach hindering tumor metastasis. The G2 series small molecules was formulated with specific purpose obstructing binding pocket fascin. determination inhibitor-induced structural dynamics crucial comprehensive its biological functions strategic development...
The precipitation of alginate by Ca2+ at pH 3.8 was found to occur concomitantly with the endo‐polygalacturonase from Aspergillus niger. Under optimum conditions, 92% enzyme activity precipitated. could be recovered precipitate washing 0.5 M NaCl/0.2 Ca2+. All precipitated in this way. thus obtained purified 10‐fold. A comparison SDS/PAGE gel patterns crude preparation and affinity also showed a significant purification enzyme.
The lytic polysaccharide monooxygenase (LPMO) enzymes boost depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient production of biofuel. We have recently proposed a mechanism oxidation substrate (Hedeg{\aa}rd & Ryde, Chem. Sci. 2018, 9, 3866). In this mechanism, complexes with superoxide, oxyl, as well hydroxyl (i.e. [CuO2]+, [CuO]+ and [CuOH]2+) cores were involved. These can both singlet triplet spin states, spin-states may be important how LPMOs...
As a classical polymer acceptor material, N2200 has received extensive attention and research in the field of solar cells (PSCs). However, intrinsic properties ground- excited-states N2200, which are critical for application PSCs, remain poorly understood. In this work, excited-state solution film were studied by steady-state time-resolved spectroscopies as well time-dependent density functional theory (TD-DFT) calculations. The transition mechanism absorption peaks was evaluated through...
Transformer 2 alpha homolog (TRA2A), a member of the serine/arginine-rich splicing factor family, has been shown to control mRNA in development and cancers. However, it remains unclear whether TRA2A is involved lncRNA regulation. In present study, we found that was upregulated correlated with poor prognosis esophageal cancer. Downregulation suppressed tumor growth xenograft nude mice. Epitranscriptomic microarray showed depletion affected global methylation similarly key m6 A...