Niu Huang

发表

Molecular Determinants of Enterovirus 71 Viral Entry

Wenhui Li, Zhenglun Liang, Xinliang Shen, 2012, The Journal of Biological Chemistry.

In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.

Yanli Wang, N. Huang, Xiangbing Qi, 2017, Journal of medicinal chemistry.

A soluble bis-chelated gold(I) diphosphine compound with strong anticancer activity and low toxicity.

Yanli Wang, Xuhua Xiao, M. Yin, 2013, Journal of medicinal chemistry.

Exploring the Binding Proteins of Glycolipids with Bifunctional Chemical Probes.

Niu Huang, Yu Zhou, Xiaoguang Lei, 2016, Angewandte Chemie.

FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis

K. Houk, N. Huang, A. Minami, 2020, Nature Chemistry.

Benchmarking sets for molecular docking.

J. Irwin, B. Shoichet, N. Huang, 2006, Journal of medicinal chemistry.

Novel peptide GX1 inhibits angiogenesis by specifically binding to transglutaminase-2 in the tumorous endothelial cells of gastric cancer

Di Chen, Hao Hu, Y. Nie, 2018, Cell Death & Disease.

A Review of FoxO1-Regulated Metabolic Diseases and Related Drug Discoveries

N. Huang, S. Peng, Wei Li, 2020, Cells.

Structural basis of human ACE2 higher binding affinity to currently circulating Omicron SARS-CoV-2 sub-variants BA.2 and BA.1.1

Liang Wang, N. Huang, J. Qi, 2022, Cell.

5-methylcytosine promotes mRNA export — NSUN2 as the methyltransferase and ALYREF as an m5C reader

Samir Adhikari, Niu Huang, Yun-Gui Yang, 2017, Cell Research.

Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.

N. Huang, P. Li, T. Cai, 2019 .

Nuclear m(6)A Reader YTHDC1 Regulates mRNA Splicing.

Samir Adhikari, Niu Huang, Yun-Gui Yang, 2016, Molecular cell.

Fto Deficiency Reduces Anxiety- and Depression-Like Behaviors in Mice via Alterations in Gut Microbiota

Gang Ji, Y. Nie, K. V. von Deneen, 2019, Theranostics.

Basis for metabolite-dependent Cullin-RING ligase deneddylation by the COP9 signalosome

N. Huang, N. Zheng, Hong Lin, 2020, Proceedings of the National Academy of Sciences.

Ab Initio Modeling and Experimental Assessment of Janus Kinase 2 (JAK2) Kinase-Pseudokinase Complex Structure

Xiaobo Wan, Yue Ma, Niu Huang, 2013, PLoS Comput. Biol..

Improving mass spectrometry analysis of protein structures with arginine-selective chemical cross-linkers

M. Dong, N. Huang, Yue-He Ding, 2019, Nature Communications.

Phosphorylation of Mutationally Introduced Tyrosine in the Activation Loop of HER2 Confers Gain-of-Function Activity

Yibo Gao, She Chen, Lin Li, 2015, PloS one.

Incorporating replacement free energy of binding‐site waters in molecular docking

N. Huang, Lifeng Zhao, S. Peng, 2014, Proteins.

Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening

Qing Wang, Jin-Can Yang, Niu Huang, 2022, ACS omega.

Structure, Function, and Pharmaceutical Ligands of 5-Hydroxytryptamine 2B Receptor

Jianhui Huang, Yu Zhou, Qing Wang, 2021, Pharmaceuticals.

Identification of non-phosphate-containing small molecular weight inhibitors of the tyrosine kinase p56 Lck SH2 domain via in silico screening against the pY + 3 binding site.

Alexander D. MacKerell, N. Huang, A. Nagarsekar, 2004, Journal of medicinal chemistry.

A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years

Wei Li, Niu Huang, Huilin Zhu, 2022, International journal of molecular sciences.

Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome.

Xi-Ping Huang, N. Huang, Yu Zhou, 2016, Journal of medicinal chemistry.

Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical Virtual Screening

Yanli Wang, Ran Cao, Minyu Liu, 2012, J. Chem. Inf. Model..

Automated Docking Screens: A Feasibility Study

Michael M. Mysinger, J. Irwin, B. Shoichet, 2009, Journal of medicinal chemistry.

Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening

Alexander D. MacKerell, Yongping Pan, Niu Huang, 2003, J. Chem. Inf. Comput. Sci..

Structure of PDE3A–SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells

Xiaodong Wang, Hongwei Wang, Xiangbing Qi, 2021, Nature Communications.

Discovery of 2-Acylaminothiophene-3-Carboxamides as Multitarget Inhibitors for BCR-ABL Kinase and Microtubules

Yanli Wang, Ran Cao, Niu Huang, 2015, J. Chem. Inf. Model..

Ainsliadimer A selectively inhibits IKKα/β by covalently binding a conserved cysteine

Li Li, Niu Huang, Xiaoguang Lei, 2015, Nature Communications.

A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling.

Wei Zhang, Niu Huang, Li Li, 2013, Journal of medicinal chemistry.

CryoEM structure of yeast cytoplasmic exosome complex

M. Dong, N. Huang, Jun-Jie Liu, 2016, Cell Research.

Molecular insights into receptor binding of recent emerging SARS-CoV-2 variants

G. Gao, Qihui Wang, J. Qi, 2021, Nature Communications.

Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors.

Niu Huang, Bryan L Roth, Xi-Ping Huang, 2012, Journal of medicinal chemistry.

Structure and Specificity of the Bacterial Cysteine Methyltransferase Effector NleE Suggests a Novel Substrate in Human DNA Repair Pathway

J. Chen, She Chen, Xiaojun Ding, 2014, PLoS pathogens.

Protein-facilitated base flipping in DNA by cytosine-5-methyltransferase

Alexander D. MacKerell, Niu Huang, Alexander D MacKerell, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Specificity in protein-DNA interactions: energetic recognition by the (cytosine-C5)-methyltransferase from HhaI.

Alexander D. MacKerell, Niu Huang, Alexander D MacKerell, 2005, Journal of molecular biology.

Improving the accuracy of pose prediction in molecular docking via structural filtering and conformational clustering

Niu Huang, Yu Zhou, Shi-Ming Peng, 2013 .

Complex Structure of PDE3A–SLFN12 and Structure-based Molecular Glue Design for Apoptosis of Tumor Cells

N. Huang, Xiaodong Wang, Hongwei Wang, 2021 .

Structural mechanism of ubiquitin and NEDD8 deamidation catalyzed by bacterial effectors that induce macrophage-specific apoptosis

Ting Li, F. Shao, X. Wan, 2012, Proceedings of the National Academy of Sciences.

A survey of the role of nitrile groups in protein-ligand interactions.

N. Huang, Yunfei Du, Yuanxun Wang, 2018, Future medicinal chemistry.

Structural basis for activation and inhibition of the secreted chlamydia protease CPAF.

J. Chai, Ding Chen, G. Zhong, 2008, Cell host & microbe.

Structure of protein O-mannose kinase reveals a unique active site architecture

N. Grishin, Liping Yu, L. Kinch, 2016, eLife.

A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase family

Yue Xu, F. Shao, Qiuhe Lu, 2014, eLife.

Predicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets

Jincai Yang, Niu Huang, Cheng Shen, 2020, Frontiers in Pharmacology.

Identification of PDE6D as a potential target of sorafenib via PROTAC technology

N. Huang, Xiangbing Qi, Yuting Xie, 2020, bioRxiv.

More than just a GPCR ligand: structure-based discovery of thioridazine derivatives as Pim-1 kinase inhibitors

Niu Huang, Li Li, Wei Zhang, 2014 .

Structural insights into G protein activation by D1 dopamine receptor

Sijia Chen, Sanduo Zheng, Xiao-ying Wang, 2022, bioRxiv.

In Silico Discovery of Small Molecule Modulators Targeting the Achilles’ Heel of SARS-CoV-2 Spike Protein

J. Qi, Linjie Li, Tao Liu, 2023, ACS central science.

A bacterial type III effector family uses the papain-like hydrolytic activity to arrest the host cell cycle

N. Huang, She Chen, Chengzu Long, 2009, Proceedings of the National Academy of Sciences.

Physics-Based Scoring of Protein-Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening

Niu Huang, Matthew P. Jacobson, John J. Irwin, 2006, J. Chem. Inf. Model..

Exploring the early stages of the pH‐induced conformational change of influenza hemagglutinin

N. Huang, Yu Zhou, Chao Wu, 2014, Proteins.

A motif in LILRB2 critical for Angptl2 binding and activation.

G. Gao, N. Huang, Qihui Wang, 2014, Blood.

Identification of novel inhibitors of BCR-ABL tyrosine kinase via virtual screening.

Chen Xu, Niu Huang, Chunzheng Yang, 2003, Bioorganic & medicinal chemistry letters.

Caught in the act: visualization of an intermediate in the DNA base-flipping pathway induced by HhaI methyltransferase.

Alexander D. MacKerell, Xiaodong Cheng, N. Banavali, 2004, Nucleic acids research.

Characterization of protein unfolding by fast cross-linking mass spectrometry using di-ortho-phthalaldehyde cross-linkers

M. Dong, D. Tan, K. Ye, 2022, Nature Communications.

Identifying multiple-target ligands via computational chemogenomics approaches.

Niu Huang, Zongru Guo, N. Huang, 2012, Current topics in medicinal chemistry.

Structural basis for the catalytic mechanism of phosphothreonine lyase

Jian-Min Zhou, Jie Zhang, J. Chai, 2007, Nature Structural &Molecular Biology.

Chapter 2 Binding Site Druggability Assessment in Fragment-Based Drug Design

N. Huang, Yu Zhou, Niu Huang, 2019 .

Binding site druggability assessment in fragment-based drug design.

Niu Huang, Yu Zhou, Yu Zhou, 2015, Methods in molecular biology.

How to benchmark methods for structure-based virtual screening of large compound libraries.

Niu Huang, Andrew J. Christofferson, A. Christofferson, 2012, Methods in molecular biology.

Binding-Site Assessment by Virtual Fragment Screening

M. Jacobson, N. Huang, Niu Huang, 2010, PloS one.

Exploiting ordered waters in molecular docking.

Niu Huang, Brian K Shoichet, B. Shoichet, 2008, Journal of medicinal chemistry.

Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals

L. Lai, J. Takahashi, Chao Tang, 2020, Science Translational Medicine.

Replacement of Protein Binding-Site Waters Contributes to Favorable Halogen Bond Interactions

Yuanxun Wang, Niu Huang, Yu Zhou, 2019, J. Chem. Inf. Model..

Theoretical studies of the base pair fidelity of selenium-modified DNA.

Lifeng Zhao, A. Christofferson, Zhen Huang, 2011, The journal of physical chemistry. B.

Exploring Halogen Bonds in 5-Hydroxytryptamine 2B Receptor-Ligand Interactions.

Xi-Ping Huang, N. Huang, Yu Zhou, 2018, ACS medicinal chemistry letters.

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.

Alexander D. MacKerell, Benoît Roux, Niu Huang, 2005, Journal of chemical theory and computation.

Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors

Niu Huang, Gudong Li, Wei Zhang, 2020, J. Chem. Inf. Model..

Glucose-induced CRL4COP1-p53 axis amplifies glycometabolism to drive tumorigenesis.

B. Chow, Peitao Zhang, Qiuyu Fu, 2023, Molecular cell.

Pyrazole-containing pharmaceuticals: target, pharmacological activity, and their SAR studies.

Yunfei Du, Guangchen Li, Chun Song, 2022, RSC medicinal chemistry.

Molecular mechanics methods for predicting protein-ligand binding.

M. Jacobson, N. Huang, C. Kalyanaraman, 2006, Physical chemistry chemical physics : PCCP.

Automated site preparation in physics‐based rescoring of receptor ligand complexes

M. Jacobson, N. Huang, C. Rapp, 2009, Proteins.

Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via mol

Niu Huang, Chuanjie Wu, Chuanjie Wu, 2011 .

[Computational chemistry in structure-based drug design].

N. Huang, Yu Zhou, Wei Li, 2013, Yao xue xue bao = Acta pharmaceutica Sinica.

A partition function‐based weighting scheme in force field parameter development using ab initio calculation results in global configurational space

Yao Wu, Niu Huang, Lifeng Zhao, 2013, J. Comput. Chem..

Structural and mechanistic insights into the biosynthesis of CDP-archaeol in membranes

Yuquan Wei, Wei Cheng, N. Huang, 2017, Cell Research.

A Fast Lysine Cross-linker DOPA Enables Mass Spectrometry Analyses of Protein Unfolding and Weak Protein-protein Interactions

M. Dong, N. Huang, Y. Zhou, 2020, bioRxiv.

Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual Screening

N. Huang, Jin-Can Yang, Hui Zhu, 2022, J. Chem. Inf. Model..

Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors.

N. Huang, Jiwei Xu, Yu Zhou, 2022, Bioorganic & medicinal chemistry letters.

Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening

Yanli Wang, Ran Cao, Niu Huang, 2014, J. Chem. Inf. Model..

Novel peptide GX1 inhibits angiogenesis by specifically binding to transglutaminase-2 in the tumorous endothelial cells of gastric cancer

Di Chen, Hao Hu, Y. Nie, 2018, Cell Death & Disease.

Disruption of nucleobase stacking to restore reactivity

Zhaoyi Yang, Shanshan Qin, Zhen Huang, 2019, Nucleosides, nucleotides & nucleic acids.

HEMATOPOIESIS AND STEM CELLS A motif in LILRB 2 critical for Angptl 2 binding and activation

G. Gao, N. Huang, Qihui Wang, 2014 .

Computational investigation of the enzymatic mechanisms of phosphothreonine lyase.

J. Chai, A. Christofferson, Q. Pei, 2011, Biophysical chemistry.

Molecular mechanics methods for predicting protein-ligand binding.

M. Jacobson, C. Kalyanaraman, K. Bernacki, 2006, Physical chemistry chemical physics : PCCP.

Crystal structure of human FTO in complex with small-molecule inhibitors

R. Cao, W. Zhang, S. Peng, 2019 .

In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.

Yanli Wang, Xiangbing Qi, Dan Liu, 2017, Journal of medicinal chemistry.

Specific binding of GPR174 by endogenous lysophosphatidylserine leads to high constitutive Gs signaling

J. Cyster, Niu Huang, Sanduo Zheng, 2023, Nature communications.

Atomistic view of base flipping in DNA

Alexander D. MacKerell, Niu Huang, 2004, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening

Yanli Wang, R. Cao, Niu Huang, 2014, J. Chem. Inf. Model..

Redesigning and Optimizing UCSF DOCK3.7 on Sunway TaihuLight

B. Schmidt, Guangwen Yang, Weiguo Liu, 2022, IEEE Transactions on Parallel and Distributed Systems.