Niu Huang
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View article: Glycyrrhizic acid-loaded biomimetic hybrid liposomes targeting inflammatory cascades and PD-1/PD-L1 pathway to reverse neuroinflammation-driven cognitive decline
Glycyrrhizic acid-loaded biomimetic hybrid liposomes targeting inflammatory cascades and PD-1/PD-L1 pathway to reverse neuroinflammation-driven cognitive decline Open
View article: Assessing the impact of energy efficiency and the sharing economy on sustainable economic development in China: A QARDL analysis from 1991 to 2020
Assessing the impact of energy efficiency and the sharing economy on sustainable economic development in China: A QARDL analysis from 1991 to 2020 Open
The growing importance of energy efficiency and the sharing economy as critical drivers of sustainable economic development (SED) has garnered significant attention, particularly in rapidly industrializing economies like China. This study …
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
International audience
View article: Deep Generative Models: Complexity, Dimensionality, and Approximation
Deep Generative Models: Complexity, Dimensionality, and Approximation Open
Generative networks have shown remarkable success in learning complex data distributions, particularly in generating high-dimensional data from lower-dimensional inputs. While this capability is well-documented empirically, its theoretical…
View article: Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning
Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning Open
View article: A Lightweight Tri-Stream Feature Fusion Network for Speech Emotion Recognition
A Lightweight Tri-Stream Feature Fusion Network for Speech Emotion Recognition Open
Understanding and modeling emotions from speech is a fundamental challenge in speech processing and a key enabler of emotionally intelligent human-computer interaction. However, defining and extracting robust emotional features remains dif…
View article: Optimizing Composting Processes with Machine Learning Models: A Comprehensive Explanation of Multiple Indicators
Optimizing Composting Processes with Machine Learning Models: A Comprehensive Explanation of Multiple Indicators Open
View article: Do-it-yourself<i>de novo</i>antibody sequencing workflow that achieves complete accuracy of the variable regions
Do-it-yourself<i>de novo</i>antibody sequencing workflow that achieves complete accuracy of the variable regions Open
Antibodies are widely used as research tools or therapeutic agents. Knowing the sequences of the variable regions of an antibody—both the heavy chain and the light chain—is a prerequisite for the production of recombinant antibodies. Mass …
View article: Assessing small molecule conformational sampling methods in molecular docking
Assessing small molecule conformational sampling methods in molecular docking Open
Small molecule conformational sampling plays a pivotal role in molecular docking. Recent advancements have led to the emergence of various conformational sampling methods, each employing distinct algorithms. This study investigates the imp…
View article: Mechanistic insights into the orthogonal functionality of an AHL-mediated quorum-sensing circuit in Yersinia pseudotuberculosis
Mechanistic insights into the orthogonal functionality of an AHL-mediated quorum-sensing circuit in Yersinia pseudotuberculosis Open
YpsR, a pivotal regulatory protein in the quorum-sensing (QS) of Yersinia pseudotuberculosis(Y. pstb), is essential for molecular signaling, yet its molecular mechanisms remain poorly understood. Herein, this study systematic…
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sus…
View article: Structure-Based Identification of Kelch-like ECH-Associated Protein 1 as a Pharmacological Target of Electrophile-Containing Catechol-<i>O</i>-Methyltransferase Inhibitors
Structure-Based Identification of Kelch-like ECH-Associated Protein 1 as a Pharmacological Target of Electrophile-Containing Catechol-<i>O</i>-Methyltransferase Inhibitors Open
Entacapone and nitecapone are electrophile-containing catechol-O-methyltransferase (COMT) inhibitors that are used to treat Parkinson's disease in combination with L-DOPA. It is desirable to investigate whether they can covalently b…
View article: Selective degradation of multimeric proteins via chemically induced proximity to TRIM21
Selective degradation of multimeric proteins via chemically induced proximity to TRIM21 Open
Targeted protein degradation (TPD) has emerged as an effective strategy to eliminate disease-causing proteins by inducing their interactions with the protein degradation machinery. First-generation TPD agents exploit a limited set of broad…
View article: Exploring structure-based drug discovery of GPCRs beyond the orthosteric binding site
Exploring structure-based drug discovery of GPCRs beyond the orthosteric binding site Open
G-protein coupled receptors (GPCRs) are the largest family of druggable targets. In recent years, GPCR structural biology has made great advances, revealing the three-dimensional structures of many GPCRs and their interactions with ligands…
View article: Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive Gs signaling
Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive Gs signaling Open
View article: Cardiovascular disease (CVD) and COVID-19 infection: A deadly synergism
Cardiovascular disease (CVD) and COVID-19 infection: A deadly synergism Open
View article: In Silico Discovery of Small Molecule Modulators Targeting the Achilles’ Heel of SARS-CoV-2 Spike Protein
In Silico Discovery of Small Molecule Modulators Targeting the Achilles’ Heel of SARS-CoV-2 Spike Protein Open
The spike protein of SARS-CoV-2 has been a promising target for developing vaccines and therapeutics due to its crucial role in the viral entry process. Previously reported cryogenic electron microscopy (cryo-EM) structures have revealed t…
View article: Carcinoma Cells Recruit Splenocytes to Facilitate Liver Metastasis
Carcinoma Cells Recruit Splenocytes to Facilitate Liver Metastasis Open
View article: A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years
A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years Open
Structure-based virtual screening (SBVS), also known as molecular docking, has been increasingly applied to discover small-molecule ligands based on the protein structures in the early stage of drug discovery. In this review, we comprehens…
View article: Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening
Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening Open
In recent years, large-scale structure-based virtual screening has attracted increasing levels of interest for identification of novel compounds corresponding to potential drug targets. It is critical to understand the strengths and weakne…
View article: Assessment of the generalization abilities of machine-learning scoring functions for structure-based virtual screening
Assessment of the generalization abilities of machine-learning scoring functions for structure-based virtual screening Open
In structure-based virtual screening (SBVS), it is critical that scoring functions capture protein-ligand atomic interactions. By focusing on the local domains of ligand binding pockets, a standardized pocket Pfam-based clustering (Pfam-cl…
View article: Assessment of the generalization abilities of machine-learning scoring functions for structure-based virtual screening
Assessment of the generalization abilities of machine-learning scoring functions for structure-based virtual screening Open
In structure-based virtual screening (SBVS), it is critical that scoring functions capture protein-ligand atomic interactions. By focusing on the local domains of ligand binding pockets, a standardized pocket Pfam-based clustering (Pfam-cl…
View article: Assessing the generalization abilities of machine-learning scoring functions for structure-based virtual screening
Assessing the generalization abilities of machine-learning scoring functions for structure-based virtual screening Open
In structure-based virtual screening (SBVS), it is critical for machine-learning scoring functions (MLSFs) to capture protein-ligand atomic interaction patterns. We generated a cross-target generalization ability benchmark for protein-liga…
View article: Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors
Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors Open
View article: Structural basis of human ACE2 higher binding affinity to currently circulating Omicron SARS-CoV-2 sub-variants BA.2 and BA.1.1
Structural basis of human ACE2 higher binding affinity to currently circulating Omicron SARS-CoV-2 sub-variants BA.2 and BA.1.1 Open
View article: Structural insights into G protein activation by D1 dopamine receptor
Structural insights into G protein activation by D1 dopamine receptor Open
G protein–coupled receptors (GPCRs) comprise the largest family of membrane receptors and are the most important drug targets. An agonist-bound GPCR engages heterotrimeric G proteins and triggers the exchange of guanosine diphosphate (GDP)…
View article: Characterization of protein unfolding by fast cross-linking mass spectrometry using di-ortho-phthalaldehyde cross-linkers
Characterization of protein unfolding by fast cross-linking mass spectrometry using di-ortho-phthalaldehyde cross-linkers Open
View article: Severe Chlamydia psittaci Pneumonia Complicated by Rhabdomyolysis: A Case Series
Severe Chlamydia psittaci Pneumonia Complicated by Rhabdomyolysis: A Case Series Open
Anbing Zhang,1,* Xiuqiong Xia,1,* Xiaoling Yuan,1 Yuxia Liu,2 Haiming Niu,2 Yinying Zhang,1 Jianping Liang1 1Department of Respiratory and Critical Care Medicine, Zhongshan People’s Hospital, Zhongshan, People’s Republic of China; 2Departm…
View article: Structural insights into G protein activation by D1 dopamine receptor
Structural insights into G protein activation by D1 dopamine receptor Open
G protein-coupled receptors (GPCRs) comprise the largest family of membrane receptors and are the most important drug targets. An agonist-bound GPCR engages heterotrimeric G proteins and triggers the exchange of GDP with GTP to promote G p…
View article: Pyrazole-containing pharmaceuticals: target, pharmacological activity, and their SAR studies
Pyrazole-containing pharmaceuticals: target, pharmacological activity, and their SAR studies Open
This review paper provides an overview of all the existing drugs bearing a pyrazole nucleus that have been approved or in clinical trials, involving their pharmacological activities and SAR studies.