List of works - Niu Huang

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

scientific article published on 10 January 2020

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

scientific article

A motif in LILRB2 critical for Angptl2 binding and activation.

scientific article

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

scientific article published on 19 February 2013

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

scientific article published on 19 February 2013

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

scientific article

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

scientific article published on 06 December 2018

Ab initio modeling and experimental assessment of Janus Kinase 2 (JAK2) kinase-pseudokinase complex structure

scientific article

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

scientific article

Atomistic view of base flipping in DNA.

scientific article published in July 2004

Automated docking screens: a feasibility study

scientific article

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

scientific article published on October 2009

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

scientific article published on 11 February 2020

Binding site druggability assessment in fragment-based drug design.

scientific article published on January 2015

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

scientific article published on 23 July 2004

Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals

scientific article published on 01 May 2020

Comparative molecular field analysis of a series of paclitaxel analogues

scientific article published on 01 December 1997

Computational investigation of the enzymatic mechanisms of phosphothreonine lyase

scientific article published on 9 April 2011

Conserved patterns in backbone torsional changes allow for single base flipping from duplex DNA with minimal distortion of the double helix

scientific article published on June 2006

Consideration of molecular weight during compound selection in virtual target-based database screening

scientific article published in January 2003

CryoEM structure of yeast cytoplasmic exosome complex

scientific article

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

scientific article published on 24 January 2019

Design and activity determination of small molecular inhibitors of integrin alphavbeta3

scientific article published in June 2007

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

scientific article published on 01 January 2005

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

scientific article published on 26 October 2015

Discovery of Novel Pim-1 Kinase Inhibitors with a Flexible-Receptor Docking Protocol

scientific article published on 17 October 2019

Discovery of novel tubulin inhibitors via structure-based hierarchical virtual screening.

scientific article

Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening

scientific article published on 8 July 2014

Exploiting ordered waters in molecular docking

scientific article

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

Exploring the Binding Proteins of Glycolipids with Bifunctional Chemical Probes

scientific article published on 20 October 2016

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

scientific article published on 9 June 2014

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

scientific article published on 25 May 2020

How to Benchmark Methods for Structure-Based Virtual Screening of Large Compound Libraries ⬇️

scientific article published on January 1, 2012

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

scientific article published on 17 April 2019

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.

scientific article

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

scientific article published in November 2003

Identification of novel inhibitors of the streptogramin group A acetyltransferase via virtual screening.

scientific article published in January 2007

Identifying multiple-target ligands via computational chemogenomics approaches.

scientific article published on January 2012

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

scientific article published on 02 September 2019

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

scientific article

Incorporating replacement free energy of binding-site waters in molecular docking.

scientific article

Intermolecular Interactions between Coencapsulated Drugs Inhibit Drug Crystallization and Enhance Colloidal Stability of Polymeric Micelles

scientific article published on 22 August 2017

Molecular determinants of enterovirus 71 viral entry: cleft around GLN-172 on VP1 protein interacts with variable region on scavenge receptor B 2.

scientific article published on 4 January 2012

Molecular mechanics methods for predicting protein-ligand binding.

scientific article published on September 2006

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

scientific article

Phosphorylation of mutationally introduced tyrosine in the activation loop of HER2 confers gain-of-function activity

scientific article

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

scientific article published in January 2006

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

scientific article

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

scientific article published on 25 June 2019

Specificity in Protein–DNA Interactions: Energetic Recognition by the (Cytosine-C5)-methyltransferase from HhaI

scientific article published on 01 January 2005

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

scientific article

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

scientific article

Structural basis for the catalytic mechanism of phosphothreonine lyase

scientific article

Structural insights into G protein activation by D1 dopamine receptor

scientific article published on 10 June 2022

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

scientific article published on November 21, 2012

Structure and specificity of the bacterial cysteine methyltransferase effector NleE suggests a novel substrate in human DNA repair pathway

scientific article (publication date: November 2014)

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

scientific article

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

scientific article published on 3 August 2011

[Computational chemistry in structure-based drug design].

scientific article

[Molecular design and biological activity of BCR-ABL tyrosine kinase inhibitors].

scientific article published in April 2004

List of works by Niu Huang

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

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

A motif in LILRB2 critical for Angptl2 binding and activation.

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

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

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

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

Ab initio modeling and experimental assessment of Janus Kinase 2 (JAK2) kinase-pseudokinase complex structure

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

Atomistic view of base flipping in DNA.

Automated docking screens: a feasibility study

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

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

Binding site druggability assessment in fragment-based drug design.

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

Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals

Comparative molecular field analysis of a series of paclitaxel analogues

Computational investigation of the enzymatic mechanisms of phosphothreonine lyase

Conserved patterns in backbone torsional changes allow for single base flipping from duplex DNA with minimal distortion of the double helix

Consideration of molecular weight during compound selection in virtual target-based database screening

CryoEM structure of yeast cytoplasmic exosome complex

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

Design and activity determination of small molecular inhibitors of integrin alphavbeta3

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

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

Discovery of Novel Pim-1 Kinase Inhibitors with a Flexible-Receptor Docking Protocol

Discovery of novel tubulin inhibitors via structure-based hierarchical virtual screening.

Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening

Exploiting ordered waters in molecular docking

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

Exploring the Binding Proteins of Glycolipids with Bifunctional Chemical Probes

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

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

How to Benchmark Methods for Structure-Based Virtual Screening of Large Compound Libraries ⬇️

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

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.

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

Identification of novel inhibitors of the streptogramin group A acetyltransferase via virtual screening.

Identifying multiple-target ligands via computational chemogenomics approaches.

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

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

Incorporating replacement free energy of binding-site waters in molecular docking.

Intermolecular Interactions between Coencapsulated Drugs Inhibit Drug Crystallization and Enhance Colloidal Stability of Polymeric Micelles

Molecular determinants of enterovirus 71 viral entry: cleft around GLN-172 on VP1 protein interacts with variable region on scavenge receptor B 2.

Molecular mechanics methods for predicting protein-ligand binding.

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

Phosphorylation of mutationally introduced tyrosine in the activation loop of HER2 confers gain-of-function activity

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

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

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

Specificity in Protein–DNA Interactions: Energetic Recognition by the (Cytosine-C5)-methyltransferase from HhaI

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

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

Structural basis for the catalytic mechanism of phosphothreonine lyase

Structural insights into G protein activation by D1 dopamine receptor

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

Structure and specificity of the bacterial cysteine methyltransferase effector NleE suggests a novel substrate in human DNA repair pathway

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

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

[Computational chemistry in structure-based drug design].

[Molecular design and biological activity of BCR-ABL tyrosine kinase inhibitors].