A5081709597- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Enzyme Structure and Function
- Advanced Polymer Synthesis and Characterization
- Polymer crystallization and properties
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Tea Polyphenols and Effects
- Membrane Separation Technologies
- melanin and skin pigmentation
- Fuel Cells and Related Materials
- Rheology and Fluid Dynamics Studies
- Synthetic Organic Chemistry Methods
- Chemical Synthesis and Analysis
- DNA and Nucleic Acid Chemistry
- Membrane-based Ion Separation Techniques
- Advanced Battery Materials and Technologies
- Advanced biosensing and bioanalysis techniques
- Biochemical and Molecular Research
- Advanced Chemical Physics Studies
- Mass Spectrometry Techniques and Applications
- Metal-Organic Frameworks: Synthesis and Applications
- Computational Drug Discovery Methods
- Biopolymer Synthesis and Applications
- Block Copolymer Self-Assembly
Northeast Normal University
2020-2022
Changchun Institute of Applied Chemistry
2015-2020
University of Science and Technology of China
2020
Chinese Academy of Sciences
2015-2020
State Council of the People's Republic of China
2015
University of Nebraska–Lincoln
2013-2014
Jilin University
2010-2012
Institute of Theoretical Physics
2011-2012
To explore the inhibitory mechanism of catechins for digestive enzymes, we investigated binding mode to a typical enzyme-trypsin and analyzed structure-activity relationship catechins, using an integration molecular docking, dynamics simulation free energy calculation. We found that with different structures bound conservative pocket S1 trypsin, which is comprised residues 189–195, 214–220 225–228. In trypsin-catechin complexes, Asp189 by forming strong hydrogen bonding, Gln192, Trp215...
An effective shielding of both apical positions a neutral Ni
ε-poly-lysine (ε-PL) is a naturally-occurring homopolymer produced by the fermentation process. Here, we report new chemical strategy based on ring opening polymerization to obtain ε-PL from lysine.
We built machine learning-based models to predict the performance of filtration membranes, and integrated them into homemade standalone software (polySML).
The quantum chemistry polarizable force field program (QuanPol) is implemented to perform combined mechanical and molecular (QM/MM) calculations with induced dipole fields surface charge continuum solvation models. QM methods include Hartree–Fock method, density functional theory method (DFT), generalized valence bond multiconfiguration self-consistent Møller–Plesset perturbation time-dependent DFT method. dipoles of the MM atoms charges model are self-consistently variationally determined...
Misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1) is implicated in the etiology amyotrophic lateral sclerosis (ALS). The use small molecules may stabilize spatial structure SOD1 dimer, thus, preventing its dissociation aggregation. In this study, "native" mass spectrometry (MS) was used to study noncovalent interactions between flavonoid compounds. MS experiments were performed on a quadruple time-of-flight (Q-ToF) spectrometer with an electrospray ionization (ESI) source...
The opioid inactive isomer (+)-naltrexone is one of the rare Toll-like receptor 4 (TLR4) antagonists with good blood–brain barrier (BBB) permeability, which a lead promising potential for treating neuropathic pain and drug addiction. (+)-Naltrexone targets lipopolysaccharides (LPS) binding pocket myeloid differentiation protein 2 (MD-2) blocks innate immune TLR4 signaling. However, details molecular interactions its derivatives MD-2 are not fully understood, hinders ligand-based discovery....
Nanozymes as a newcomer in the artificial enzyme family have shown several advantages over natural enzymes such their high stability harsh environments, facile production on large scale, long storage time, low costs, and higher resistance to biodegradation. However, compared with enzymes, it is still great challenge design nanozyme selectivity, especially enantioselectivity. It highly desirable demanding develop chiral nanozymes on-demand enantioselectivity for practical applications....
Casein phosphopeptides (CPPs) as premium additives in functional foods can facilitate the transport and adsorption of calcium. The atomic resolution decipherment calcium-CPP binding behaviors is critical for understanding calcium bioavailability enhancement potential CPPs. In present study, experimental methods (UV-vis, FTIR isothermal titration calorimetry) molecular dynamics simulation were combined to reveal calcium-binding β-casein (1-25) (P5) with best capability carrying ions. We found...
Exploration of the structure protein complexes, especially change in conformation and aggregation behavior proteins upon ligand binding, is crucial to clarify their bioactivities at molecular level. We applied solution small-angle X-ray scattering (SAXS) study complex bovine serum albumin (BSA) trypsin binding with tea polyphenols, that is, catechin epigallocatechin gallate (EGCG). found polyphenols can steadily promote complexes through bridging effect. The numbers aggregates are extracted...
Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to extremely time-consuming process large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) with coarse-grained GB implemented GALAMOST package investigate LC phase transitions mesogens small molecules, main-chain or side-chain polymers. For identical three different on cooling from...
Inhibiting the activity of tyrosinase is a very effective and safe way to prevent enzymatic browning in food resist pests agriculture. Tea polyphenols (TPs), regarded as non-toxic additives, have been reported due their potential inhibitory capability against tyrosinase, but ambiguous mechanisms severely limited application. In present work, fluorescence spectroscopy, cyclic voltammetry (CV), oximetry molecular simulation approaches were employed shed light on underlying TPs with different...
Synthesis of amino acid or peptide-bearing polymers with controlled microstructures is still a long-going challenge in polymer chemistry contrast to natural biopolymers exactly like proteins and DNA. Here, series new glycine-substituted cyclooctenes monomers were designed synthesized. Ring-opening metathesis polymerizations (ROMP) all 3-substituted Grubbs second-generation catalyst afford glycine-bearing high head-to-tail regioregularity trans-stereoregularity, whereas ROMP 5-substituted...
Aliphatic aldoxime dehydratase (Oxd) catalyzes the dehydration of aliphatic aldoximes (R–CH═N–OH) to corresponding nitriles (R–C≡N). Quantum mechanics/molecular mechanics (QM/MM) calculations are performed elucidate catalytic mechanism enzyme on basis X-ray crystal structure Michaelis complex. On calculations, we propose a complete cycle Oxd in which distal histidine (His320) acts as general acid/base. In complex, elimination hydroxyl group is facilitated by His320 donating proton concerted...
Nafion, a classic of perfluorosulfonic acid ionomers, has broad applications in proton conduction, attributed from the unique structures. However, satisfactory structure model theoretical calculation and simulation that can match with well-known experimental observations is still absent. We performed GPU-accelerated molecular dynamics simulations to investigate assembled structures Nafion at different water contents based on an anisotropic coarse-grained equipped Gay-Berne potential....
Density functional theory (DFT) calculations using the hybrid B3LYP have been performed to investigate catalytic mechanism of hydroxynitrile lyase from Hevea brasiliensis (Hb-HNL). This enzyme catalyzes cleavage acetone cyanohydrin hydrocyanic acid plus acetone. Two models (A and B) active site consisting 105 155 atoms, respectively, were constructed on basis crystal structure. Good consistency between two provides a verification proposed mechanism. Our show that reaction proceeds via three...
A clear description of the conformational and dynamical evolution polymer chains in shear flow is fundamental basis microfluidic separations macroscopic rheological behaviors. We employ graph theory analysis to analyze local deformation dynamics linear with different rigidities based on simulation trajectories that record instantaneous conformations dynamics. Our results show all semiflexible experience quasi-periodic tumbling motions when strain overwhelms U-shape (or S-shape) energy...
The interaction of VEGF<sub>165</sub>and heparin was studied quantitatively and visually utilizing single molecule force spectroscopy molecular dynamics simulation.
Development of an innovative nucleic acid nanocarriers still represents a challenge. In this study, we develop protein nanoparticle (H6‐TatEGFP) and examine its siRNA condensing activity. Gel retardation assay show that can condense into stable nanoparticle/siRNA complexes. UsingCy3‐labelled siRNA, also evaluate transport characteristic nanoparticles in tumor cells, the results indicate H6‐TatEGFP may be potential nanocarrier for cells.