List of works - Xiaojun Yao

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

scientific article published on 8 February 2018

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

scientific article published on 20 December 2018

Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations

scientific article published on 07 January 2019

Charge inhomogeneity of carbon

scientific article published on 14 December 2020

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

scientific article published on 16 February 2018

Diarylheptanoid analogues from the rhizomes of <i>Zingiber officinale</i> and their anti-tumour activity

scientific article published on 02 September 2021

Dimeric Cadinane Sesquiterpenoid Derivatives from Artemisia annua.

scientific article published on 4 January 2018

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation

scientific article published on 12 November 2019

Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation

scientific article published on 05 February 2019

Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold-hopping method with in vitro validation

scientific article published on 22 August 2019

Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives.

scientific article published on 17 August 2017

Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations

scientific article published on 9 March 2018

Fluorophore-Dependent Cleavage of Disulfide Bond Leading to a Highly Selective Fluorescent Probe of Thioredoxin

scientific article published on 20 June 2019

How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of κ-opioid Receptor: Insight from Long-time Gaussian Accelerated Molecular Dynamics Simulation

scientific article published on 13 November 2018

Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation

scientific article

Molecular dynamics simulation on the inhibition mechanism of peptide-based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22-28 ) oligomers.

scientific article published on 22 December 2016

Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity.

scientific article

Phytotoxic ent-Isopimarane-Type Diterpenoids from Euphorbia hylonoma

scientific article published on 06 November 2018

Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations

scientific article published on 08 October 2018

Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations

scientific article published on 04 February 2020

The glycan-mediated mechanism on the interactions of gp120 with CD4 and antibody: Insights from molecular dynamics simulation.

scientific article published on 20 June 2017

The molecular mechanism of pH-regulating C3d-CR2 interactions: Insights from molecular dynamics simulation

scientific article published on 15 January 2019

The molecular mechanism of two coreceptor binding site antibodies X5 and 17b neutralizing HIV-1: Insights from molecular dynamics simulation

scientific article published on 18 May 2018

Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations

scientific article published on 18 February 2020

What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation.

scientific article

Xanthatin Promotes Apoptosis via Inhibiting Thioredoxin Reductase and Eliciting Oxidative Stress

scientific article published on 05 July 2018

pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations

article

List of works by Xiaojun Yao

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations

Charge inhomogeneity of carbon

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Diarylheptanoid analogues from the rhizomes of <i>Zingiber officinale</i> and their anti-tumour activity

Dimeric Cadinane Sesquiterpenoid Derivatives from Artemisia annua.

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation

Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation

Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold-hopping method with in vitro validation

Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives.

Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations

Fluorophore-Dependent Cleavage of Disulfide Bond Leading to a Highly Selective Fluorescent Probe of Thioredoxin

How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of κ-opioid Receptor: Insight from Long-time Gaussian Accelerated Molecular Dynamics Simulation

Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation

Molecular dynamics simulation on the inhibition mechanism of peptide-based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22-28 ) oligomers.

Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity.

Phytotoxic ent-Isopimarane-Type Diterpenoids from Euphorbia hylonoma

Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations

Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations

The glycan-mediated mechanism on the interactions of gp120 with CD4 and antibody: Insights from molecular dynamics simulation.

The molecular mechanism of pH-regulating C3d-CR2 interactions: Insights from molecular dynamics simulation

The molecular mechanism of two coreceptor binding site antibodies X5 and 17b neutralizing HIV-1: Insights from molecular dynamics simulation

Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics Simulations

What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation.

Xanthatin Promotes Apoptosis via Inhibiting Thioredoxin Reductase and Eliciting Oxidative Stress

pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations