A5006400951- Enzyme Catalysis and Immobilization
- Protein Structure and Dynamics
- Microbial Metabolic Engineering and Bioproduction
- Enzyme Structure and Function
- Enzyme Production and Characterization
- Advanced Polymer Synthesis and Characterization
- Synthesis and Biological Evaluation
- Polymer Surface Interaction Studies
- Nanoparticle-Based Drug Delivery
- Spectroscopy and Quantum Chemical Studies
- Lipid Membrane Structure and Behavior
- Bacteriophages and microbial interactions
- Synthesis and Reactions of Organic Compounds
- Studies on Chitinases and Chitosanases
- Protein Hydrolysis and Bioactive Peptides
- Advanced NMR Techniques and Applications
- Ionic liquids properties and applications
- Analytical Chemistry and Chromatography
- RNA Interference and Gene Delivery
- Electrical Fault Detection and Protection
- Hydrogels: synthesis, properties, applications
- Silk-based biomaterials and applications
- Advanced Electron Microscopy Techniques and Applications
- Amino Acid Enzymes and Metabolism
- Conducting polymers and applications
Chinese Academy of Sciences
2021-2024
Changchun Institute of Applied Chemistry
2024
University of Science and Technology of China
1999-2024
Hainan University
2022-2024
Guizhou Electric Power Design and Research Institute
2023
Zhejiang A & F University
2023
Hefei National Center for Physical Sciences at Nanoscale
2023
Texas Advanced Computing Center
2020-2022
Aarhus University
2019-2021
Suzhou Institute of Nano-tech and Nano-bionics
2021
Classical molecular dynamics (MD) simulations based on atomistic models are increasingly used to study a wide range of biological systems. A prerequisite for meaningful results from such is an accurate mechanical force field. Most biomolecular currently the widely AMBER and CHARMM fields, which were parameterized optimized cover small set basic compounds corresponding natural amino acids nucleic acid bases. Atomic additional commonly generated by analogy parameter given While this procedure...
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. use this investigate mechanisms infectivity SARS-CoV-2 spike protein, main viral infection machinery. Our enables more efficient investigation in variety complex environments, including within complete envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. present several novel scientific...
A polarizable force field of saturated phosphatidylcholine-containing lipids based on the classical Drude oscillator model is optimized and used in molecular dynamics simulations bilayer monolayer membranes. The hierarchical parametrization strategy involves optimization parameters for small molecules representative lipid functional groups, followed by their application larger compounds full lipids. polar headgroup ions tetramethyl ammonium dimethyl phosphate, esterified glycerol backbone...
Abstract Ursolic acid (UA) has proved to have broad-spectrum anti-tumor effects, but its poor water solubility and incompetent targeting property largely limit clinical application efficiency. Here, we synthesized a nanoparticle-based drug carrier composed of chitosan, UA folate (FA-CS-UA-NPs) demonstrated that FA-CS-UA-NPs could effectively diminish off-target effects increase local concentrations UA. Using MCF-7 cells as in vitro model for anti-cancer mechanistic studies, found be easily...
Additive force fields are designed to account for induced electronic polarization in a mean-field average way, using effective empirical fixed charges. The limitation of this approximation is cause serious concerns, particularly the case lipid membranes, where molecular environment undergoes dramatic variations over microscopic length scales. A polarizable field based on classical Drude oscillator offers practical and computationally efficient framework an improved representation...
The systematic study on the effects of DESs and their individual components with joint forces experiments MD simulations for design enzyme-compatible green solvents.
Ketoreductases are tools for the synthesis of chiral alcohols in industry. However, low activity natural enzymes often restricts their use industrial applications. On basis computational analysis and previous reports, two residues (F92 F94) probably affecting ketoreductase CgKR1 were identified. By tuning these residues, CgKR1-F92C/F94W variant was obtained that exhibited higher toward all 28 structurally diverse substrates examined than wild-type enzyme. Among them, 13 have a specific over...
Meaningful efforts in computer-aided drug design (CADD) require accurate molecular mechanical force fields to quantitatively characterize protein–ligand interactions, ligand hydration free energies, and other physical properties. Atomic models of new compounds are commonly generated by analogy from the predefined tabulated parameters a given field. Two widely used approaches following this strategy General Amber Force Field (GAFF) CHARMM (CGenFF). An important limitation using pretabulated...
Balancing phosphoric acid (PA) uptake with the dimensional stability of PA-doped membranes is a major challenge in field high-temperature proton-exchange membranes.
Cartilage damage is one of the main causes disability, and 3D bioprinting technology can produce complex structures that are particularly suitable for constructing a customized irregular tissue engineering scaffold cartilage repair. Alginate an attractive biomaterial bioinks because its good biological safety profile fast ionic gelation. However, ionically crosslinked alginate hydrogels recognized as lacking enough mechanical property long-term stability due to ion exchange. Here, we...
Gleevec is a potent inhibitor of Abl tyrosine kinase but not the highly homologous c-Src kinase. Because ligand binds to an inactive form protein in which Asp-Phe-Gly structural motif along activation loop adopts so-called DFG-out conformation, it was suggested that binding specificity controlled by "conformational selection" mechanism. In this context, affinity displayed G6G poses intriguing challenge. Although possesses chemical core very similar Gleevec, both and kinases. Both inhibitors...
The use of oxidoreductases (EC1) in non-conventional reaction media has been increasingly explored. In particular, deep eutectic solvents (DESs) have emerged as a novel class solvents. Herein, an in-depth study bioreduction with alcohol dehydrogenase (ADH) the DES glyceline is presented. activity and stability ADH mixtures glyceline/water varying water contents were measured. Furthermore, thermodynamic viscosity determined. For better understanding observations, molecular dynamics...
Abstract Biodegradable polymers such as polylactides and other polylactones their synthesis gain progressively importance. Enzymatic ring‐opening polymerization (eROP) is the next step sustainable of polyesters, also suitable for biomedical applications due to high selectivity lack toxic agents. The possibility applying diverse reaction media ranging from traditional bulk organic greener alternatives aqueous media, ionic liquids, supercritical fluids may allow designing alternative...
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. use this investigate mechanisms infectivity SARS-CoV-2 spike protein, main viral infection machinery. Our enables more efficient investigation in variety complex environments, including within complete envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. present several novel scientific...
Design and synthesis of triazole library antifungal agents having piperazine side chains, analogues to fluconazole were documented. The highlighted utilization the click chemistry on basis active site cytochrome P450 14α-demethylase (CYP51). Their structures characterized by 1H-NMR, 13C-NMR, MS IR. influences moiety in vitro activities all target compounds evaluated against eight human pathogenic fungi.
A direct synthesis of lactams (5-, 6-, and 7-membered) starting from amino-alcohols in a bienzymatic cascade is reported. Horse liver alcohol dehydrogenase together with the NADH oxidase Streptococcus mutans were applied for oxidative lactamization various amino alcohols. Crucial parameters efficiency this reaction elucidated. This report represents approach biocatalytic reaction.