A5082001475- Spectroscopy and Quantum Chemical Studies
- Synthesis and Reactivity of Sulfur-Containing Compounds
- DNA and Nucleic Acid Chemistry
- Asymmetric Hydrogenation and Catalysis
- Phosphorus compounds and reactions
- Mass Spectrometry Techniques and Applications
- Atomic and Molecular Physics
- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Organophosphorus compounds synthesis
- Synthetic Organic Chemistry Methods
- Photosynthetic Processes and Mechanisms
- HIV/AIDS drug development and treatment
- Molecular Junctions and Nanostructures
- Synthesis of heterocyclic compounds
- Protein Structure and Dynamics
- Various Chemistry Research Topics
- Crystal structures of chemical compounds
- Peptidase Inhibition and Analysis
- Photochemistry and Electron Transfer Studies
- Lipid Membrane Structure and Behavior
- Epigenetics and DNA Methylation
- Advanced Chemical Physics Studies
- Click Chemistry and Applications
- Cannabis and Cannabinoid Research
Shanghai University of Medicine and Health Sciences
2024
Nanjing Normal University
2023
Novartis (United States)
2023
Novartis (China)
2014-2023
Westlake University
2022
Ludwig-Maximilians-Universität München
2019
Wuhan University
2019
Pennsylvania State University
2019
Uppsala University
2019
Quaid-i-Azam University
2019
WD repeat domain 5 (WDR5) is a member of the WD40-repeat protein family that plays critical role in multiple processes. It also prominent target for pharmacological inhibition diseases such as cancer, aging, and neurodegenerative disorders. Interactions between WDR5 various partners are essential sustaining its function. Most drug discovery efforts center on WIN (WDR5 interaction motif) site responsible recruitment to chromatin. Here, we describe novel inhibitors other WBM binding pocket...
Abstract Summary: Transcription and chromatin regulators, histone modifications play essential roles in gene expression regulation. We have created CistromeMap as a web server to provide comprehensive knowledgebase of all the publicly available ChIP-Seq DNase-Seq data mouse human. also manually curated metadata ensure annotation consistency, developed user-friendly display matrix for quick navigation retrieval specific factors, cells papers. Finally, we users with summary statistics studies....
WDR5 is a critical chromatin cofactor of MYC. interacts with MYC through the WBM pocket and hypothesized to anchor its WIN site. Blocking interaction impairs recruitment target genes disrupts oncogenic function in cancer development, thus providing promising strategy for treatment MYC-dysregulated cancers. Here, we describe discovery novel antagonists containing 1-phenyl dihydropyridazinone 3-carboxamide core that was identified from high-throughput screening subsequent structure-based...
With the rapid development of electrification and intelligence in automotive industry, structural complexity wiring harnesses continues to increase. Traditional methods for measuring harness length face challenges such as low accuracy slow efficiency when dealing with curled branched harnesses. To address these challenges, this paper presents design implementation a computer vision-based software solution accurately calculating lengths. The utilizes vision model calibrate start end points...
We report an experimental observation of the interatomic Coulombic decay (ICD) and radiative charge-transfer (RCT) processes in a Ne dimer $(e,2e)$ following 380-eV electron impact. By detecting $\mathrm{N}{\mathrm{e}}^{+}\ensuremath{-}\mathrm{N}{\mathrm{e}}^{+}$ cation pair one emitted electrons coincidence, fingerprint ICD process initiated by inner-valence ionization is obtained. Furthermore, results ab initio calculations together unambiguously confirm occurrence RCT process, we show...
Studies to assess the risks of revealing chemical structures by sharing various descriptor data are presented. Descriptors examined include "Lipinski-like" properties, 2D-BCUT descriptors, and a high-dimensional "fingerprint-like" (MACCs-vector). We demonstrate that unless sufficient precautions taken, de novo design software such as EA-Inventor is able derive unique structure or set closely related analogs from some commonly used descriptors. Based on results our studies, guidelines...
For oligonucleotide-based therapeutics, a thorough understanding of the thermodynamic properties duplex formation is critical to developing stable and potent drugs. unmodified small interfering RNA (siRNA), DNA antisense oligonucleotide (AON) locked nucleic acid (LNA), DNA/LNA modified oligonucleotides, nearest neighbor (NN) methods can be effectively used quickly accurately predict such as melting point. Unfortunately, for chemically olignonucleotides, there has been no accurate prediction...
Drug resistance is a major problem often limiting the long-term effectiveness of targeted cancer therapeutics. Resistance can be acquired through mutations or amplification primary drug targets activation bypass signaling pathways. Considering multifaceted function WDR5 in human malignancies, has emerged as an attractive target for discovery small-molecule inhibitors. In this study, we investigated if cells might develop to highly potent inhibitor. We established drug-adapted cell line and...
The electronic structures of an entire segment a DNA molecule were calculated in its single-strand and double-helix cases using the DFT method with overlapping dimer approximation negative factor counting method. hopping conductivity was by random walk theory from results energy levels wave functions obtained. case show that is quantitatively agreement HF MP2 for double helix are good experimental data. Therefore, long-range electron transfer through should be caused charge carriers among...
Metal ions are ubiquitous in complex with proteins and play key roles protein structure function. The ion-protein interactions electrostatic delicate nature, however, the description of could be problematic conventional additive fixed-charge force fields. With empowered computational sources going beyond common approximations, many efforts have been done to take account more elaborate molecular modeling using sophisticated physical models dilated algorithms/implementations. Here we review...
A multi-point navigation method is introduced for intelligent inspection robots, aimed at enhancing efficiency and safety across various industries. The newly proposed WW algorithm improves the robots' fault tolerance positioning accuracy. study utilized tools such as ROS operating system, Rviz, Gazebo, well Agilex Bunker MINI trolley SCOUT sensor platform. It discussed SLAM map construction with Cartographer Gmapping algorithms AMCL system. Additionally, DWA dynamic obstacle avoidance was...
3D pharmacophore modeling is an important computational methodology for ligand-enzyme binding interactions in drug discovery. More specifically, a consensus model derived from diverse ligands key determinant upon which the prediction power of models based designing novel ligands. In this work, by merging features on four classes covalent FAAH ligands, and then integrating exclusion volume spheres crystal structure, we created first time integrated to describe interactions. This new can...
The unambiguous evidence of the existence Interatomic Coulombic Decay (ICD) Ne dimer in (e, 2e) experiment with impact energy 380 eV is observed. Our result suggests that ICD electron accounted for more than 80% low yields.
We report an experimental investigation of the dissociative double ionization CO induced by electron impact at incident energy 380 eV. The fragment ions (C+/O+) and one emitted were measured in coincidence utilizing COLTRIMS technique. kinetic-energy-release (KER) outgoing are obtained. Based on characteristics KER distribution spectrum electron, direct indirect ((e, 3e)), including autoionization process, identified, respectively.
Abstract Quantum chemistry study on proteins L and M in the Rhodopseudomonas viridis (Rh. viridis) photosynthetic reaction center (PRC) are presented. The calculations were performed at ab initio level with Clementi minimal basis set by means of overlapping‐dimer approximation (ODA)–extended negative factor counting (ENFC) method. Additional point charges added to individual residues simulated ionized aqueous environment calculations. Meanwhile, electronic structure protein complex MH...