List of works - Huanxiang Liu

A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors ⬇️

scientific article published on 04 March 2011

A sequence‐based computational model for the prediction of the solvent accessible surface area for α‐helix and β‐barrel transmembrane residues ⬇️

scientific article published on September 21, 2011

Accurate prediction of the burial status of transmembrane residues of α-helix membrane protein by incorporating the structural and physicochemical features ⬇️

scientific article published on August 26, 2010

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

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex ⬇️

scientific article published on July 29, 2013

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

Enhanced photocatalytic properties of titania–graphene nanocomposites: a density functional theory study ⬇️

scientific article published on March 15, 2013

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 Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis ⬇️

scientific article published on December 20, 2012

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation ⬇️

scientific article published on October 4, 2011

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

Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4

scientific article published on 08 November 2019

In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence ⬇️

scientific article published on November 29, 2010

Molecular Dynamics Simulation Study on the Binding and Stabilization Mechanism of Antiprion Compounds to the "Hot Spot" Region of PrPC.

scientific article

Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase ⬇️

scientific article published on November 18, 2011

Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity ⬇️

scientific article published on September 18, 2012

Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study ⬇️

scientific article published on May 13, 2012

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation ⬇️

scientific article published on June 29, 2011

Preparation and In vitro Evaluation of Ethosomal Total Alkaloids of Sophora alopecuroides Loaded by a Transmembrane pH-Gradient Method ⬇️

scientific article published on August 26, 2010

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

Structural Requirements of Isoquinolones as Novel Selective c‐Jun N‐terminal Kinase 1 Inhibitors: 2D and 3D QSAR Analyses ⬇️

scientific article published on January 28, 2011

Structure‐based quantitative structure‐activity relationship studies of checkpoint kinase 1 inhibitors ⬇️

scientific article published on November 30, 2010

The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysis.

scientific article published on 13 April 2017

The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study

scientific article published on 11 May 2020

Understanding the molecular basis of MK2–p38α signaling complex assembly: insights into protein–protein interaction by molecular dynamics and free energy studies ⬇️

scientific article published on May 30, 2012

Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations ⬇️

scientific article published on May 29, 2012

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

scientific article published on 18 February 2020

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

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List of works by Huanxiang Liu