A5011910111- Receptor Mechanisms and Signaling
- Protein Structure and Dynamics
- Color perception and design
- Textile materials and evaluations
- Color Science and Applications
- Computational Drug Discovery Methods
- Neuropeptides and Animal Physiology
- Mass Spectrometry Techniques and Applications
- Protein Kinase Regulation and GTPase Signaling
- Diabetes Treatment and Management
- Dyeing and Modifying Textile Fibers
- Advanced Sensor and Energy Harvesting Materials
- Enzyme Structure and Function
- Biochemical and Molecular Research
- HIV/AIDS drug development and treatment
- Monoclonal and Polyclonal Antibodies Research
- Pharmacological Receptor Mechanisms and Effects
- Estrogen and related hormone effects
- Antibiotic Resistance in Bacteria
- Tactile and Sensory Interactions
- RNA and protein synthesis mechanisms
- HER2/EGFR in Cancer Research
- Conducting polymers and applications
- Gene Regulatory Network Analysis
- Advanced Breast Cancer Therapies
Zhejiang Sci-Tech University
2024
Jiangnan University
2021-2023
Regend Therapeutics (China)
2020-2023
First Affiliated Hospital of Guangzhou Medical University
2021
Guangzhou Medical University
2017-2021
Washington University in St. Louis
2016-2020
Zhongyuan University of Technology
2018-2019
Center for Innovation
2018
University of Missouri–St. Louis
2018
China Leather and Footwear Industry Research Institute
2018
An electronic fabric based on stretchable capacitive sensor arrays detecting tactile and multimodal mechanical stimuli is presented.
The glucagon-like peptide-1 (GLP-1) receptor is a validated drug target for metabolic disorders. Ago-allosteric modulators are capable of acting both as agonists on their own and efficacy enhancers orthosteric ligands. However, the molecular details ago-allosterism remain elusive. Here, we report three cryo-electron microscopy structures GLP-1R bound to (i) compound 2 (an ago-allosteric modulator); (ii) GLP-1; (iii) LY3502970 (a small molecule agonist), all in complex with heterotrimeric Gs....
Abstract The development of highly sensitive, stretchable, and wearable electronic skin with multimodal mechanical‐sensing performance is great research value for applications in health monitoring, devices. In this work, a fabric‐like sensor high flexibility weavability that could detect the mechanical forces induced by pressure, strain, flexion designed. woven composite yarns (GCNF@ECYs) formed winding graphene oxide‐doped polyacrylonitrile nanofiber situ polymerized conductive polypyrrole...
Interest in atomically detailed simulations has grown significantly with recent advances computational hardware and Markov state modeling (MSM) methods, yet outstanding questions remain that hinder their widespread adoption. Namely, how do alternative sampling strategies explore conformational space might this influence predictions generated from the data? Here, we seek to answer these for four commonly used methods: (1) a single long simulation, (2) many short run parallel, (3) adaptive...
Selective CDK2 inhibitors have the potential to provide effective therapeutics for CDK2-dependent cancers and combating drug resistance due high cyclin E1 (CCNE1) expression intrinsically or CCNE1 amplification induced by treatment of CDK4/6 inhibitors. Generative models that take advantage deep learning are being increasingly integrated into early discovery hit identification lead optimization. Here we report a highly potent selective macrocyclic inhibitor QR-6401 (23) accelerated...
Activation of heterotrimeric G proteins is a key step in many signaling cascades. However, complete mechanism for this process, which requires allosteric communication between binding sites that are ~30 Å apart, remains elusive. We construct an atomically detailed model protein activation by combining three powerful computational methods: metadynamics, Markov state models (MSMs), and CARDS analysis correlated motions. uncover consistent with wide variety structural biochemical data....
Ribonucleic acid (RNA) molecules play central roles in a variety of biological processes and, hence, are attractive targets for therapeutic intervention. In recent years, molecular docking techniques have become one the most popular and successful approaches drug discovery; however, almost all programs protein based. The adaptability RNA world has not been systematically evaluated. This paper describes comprehensive evaluation two widely used protein-based programs—GOLD Glide—for their...
G-protein-coupled receptors (GPCRs) are integral membrane proteins that mediate cellular response to an extensive variety of extracellular stimuli. Studies rhodopsin, a prototype GPCR, have suggested water plays important role in mediating the activation family A GPCRs. However, our understanding function molecules GPCR is still rather limited because resolving functional solely based on results from existing experiments challenging. Using all-atom molecular dynamics simulations combination...
One-dimensional, flexible yarn-shaped supercapacitors for woven cloth have the potential use in different kinds of wearable devices. Nevertheless, challenge that face is low energy density. In this paper, we present a low-cost and large-scale manufacturing method to construct supercapacitor yarn with high power To novel poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate)–polyacrylonitrile (PDEOT: PSS-PAN)/Ni cotton (PNF/NiC) capacitor yarn, an electrospinning technique was initially...
N6-Methyladenosine (m6A) is the most frequent modification in eukaryotic messenger RNA (mRNA) and its cellular processing functions are regulated by reader proteins YTHDCs YTHDFs. However, mechanism of m6A recognition still elusive. Here, we investigate this process combining atomistic simulations, site-directed mutagenesis, biophysical experiments using YTHDC1 as a model. We find that N6 methyl group contributes to binding through specific interactions with an aromatic cage (formed Trp377...
Gradient colored yarns are manufactured by controlling the blending ratios of three-primary-colored fibers in a slight distribution gradients along yarn length, thereby resulting continuous natural variation mixed colors throughout whole yarn. The spinning gradient still remains challenge, which requires reliance on digital theory and supporting multi-channel computer numerical control (CNC) technique. This paper constructed fiber gridded color mixing model its mass matrix chromatography...
The over-use of antibiotics has promoted multidrug resistance and decreased the efficacy antibiotic therapy. Thus, it is still in great need to develop efficient treatment strategies combat bacteria infection. antimicrobial photodynamic therapy (aPDT) silver nanoparticles have been emerged as effective antibacterial methods. However, may induce serious damages human cells at high concentrations and, bare rapidly aggregate, which would reduce efficacy. encapsulation sliver by nano-carrier a...
Neomorphic mutation R140Q in the metabolic enzyme isocitrate dehydrogenase 2 (IDH2) is found to be a driver cancers. Recent studies revealed that allosteric inhibitors could selectively inhibit IDH2/R140Q and induce differentiation of TF-1 erythroleukemia primary human AML cells. However, inhibition mechanism not very clear. Here, we report results from computational AGI-6780 binds tightly with divalent cation binding helices at homodimer interface prevents transition closed conformation...
Allosteric sodium in the helix bundle of a G protein-coupled receptor (GPCR) can modulate activation on intracellular side. This phenomenon has confounded GPCR community for decades. In this work, we present theoretical model that reveals mechanism allosteric modulation induced by δ-opioid receptor. We found ion exploits distinct conformation key residue Trp2746.48 to propagate helices 5 and 6, which further transmits along regulates their positions is supported subsequent functional assays....
The corticotropin releasing factors receptor-1 and receptor-2 (CRF1R CRF2R) are therapeutic targets for treating neurological diseases. Antagonists targeting CRF1R have been developed the potential treatment of anxiety disorders alcohol addiction. It has found that antagonists always show high selectivity, although CRF2R share a very rate sequence identity. This inspired us to study origin selectivity antagonists. We therefore built homology model carried out unbiased molecular dynamics...
Abstract The κ opioid receptor (κOR) is a member of G-protein-coupled receptors and considered as promising drug target for treating neurological diseases. κOR selective 6′-GNTI was proved to be G-protein biased agonist, whereas 5′-GNTI acts an antagonist. To investigate the molecular mechanism how these two ligands induce different behaviors receptor, we built systems containing 5′-GNTI-κOR complex 6′-GNTI-κOR complex, respectively performed dynamics simulations systems. We observe that...