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Phosphorylation regulates the binding of intrinsically disordered proteins via a flexible conformation selection mechanism

Communications chemistry, 2020-09, Vol.3 (1), p.123-123, Article 123

2020

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The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model

International journal of molecular sciences, 2019-07, Vol.20 (14), p.3476

2019

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Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations

Scientific reports, 2017-08, Vol.7 (1), p.7915-12, Article 7915

2017

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Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced Sampling

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4611-4619

2016

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Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1652-1661

2018

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Conformations of islet amyloid polypeptide monomers in a membrane environment: implications for fibril formation

PloS one, 2012-11, Vol.7 (11), p.e47150-e47150

2012

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Mechanistic Insight into the Mechanical Unfolding of the Integral Membrane Diacylglycerol Kinase

JACS Au, 2024-04, Vol.4 (4), p.1422-1435

2024

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Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis

Advanced science, 2022-01, Vol.9 (3), p.e2102435-n/a

2022

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Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

Genomics, proteomics & bioinformatics, 2018-12, Vol.16 (6), p.416-427

2018

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Discovery of Novel Anti‐Resistance AR Antagonists Guided by Funnel Metadynamics Simulation

Advanced science, 2024-05, Vol.11 (19), p.e2309261-n/a

2024

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Graph representation of protein free energy landscape

The Journal of chemical physics, 2013-11, Vol.139 (18), p.185101-185101

2013

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The auto-inhibition mechanism of transcription factor Ets-1 induced by phosphorylation on the intrinsically disordered region

Computational and structural biotechnology journal, 2022-01, Vol.20, p.1132-1141

2022

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Aspergillus niger lipase: Heterologous expression in Pichia pastoris, molecular modeling prediction and the importance of the hinge domains at both sides of the lid domain to interfacial activation

Biotechnology progress, 2009-03, Vol.25 (2), p.409-416

2009

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Using amino acid factor scores to predict avian-to-human transmission of avian influenza viruses: a machine learning study

Protein and peptide letters, 2013-10, Vol.20 (10), p.1115

2013

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Position‐specific residue preference features around the ends of helices and strands and a novel strategy for the prediction of secondary structures

Protein science, 2008-09, Vol.17 (9), p.1505-1512

2008

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Regulation Mechanism for the Binding between the SARS-CoV‑2 Spike Protein and Host Angiotensin-Converting Enzyme II

The journal of physical chemistry letters, 2021-07, Vol.12 (27), p.6252-6261

2021

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Metadynamics Simulations to Study the Structural Ensembles and Binding Processes of Intrinsically Disordered Proteins

Methods in molecular biology (Clifton, N.J.), 2022, Vol.2405, p.169

2022

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Effect of Host Cholesterol on the Membrane Dynamics of Outer Membrane Lipids of Mycobacteria

Chemistry, an Asian journal, 2023-12, Vol.18 (23), p.e202300697-n/a

2023

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Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein

Journal of chemical information and modeling, 2022-11, Vol.62 (21), p.5267-5275

2022

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Interplay between human islet amyloid polypeptide aggregates and micro-heterogeneous membranes

Biochimica et biophysica acta. Biomembranes, 2021-11, Vol.1863 (11), p.183691-183691, Article 183691

2021

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C1188D mutation abolishes specific recognition between MLL1‐CXXC domain and CpG site by inducing conformational switch of flexible N‐terminal

Proteins, structure, function, and bioinformatics, 2020-11, Vol.88 (11), p.1401-1412

2020

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Spatial Order of Functional Modules Enabling Diverse Intracellular Performance of Fluorescent Probes

Angewandte Chemie International Edition, 2021-08, Vol.60 (33), p.18280-18288

International ed. in English, 2021

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Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands

Journal of chemical information and modeling, 2022-11, Vol.62 (21), p.5233-5245

2022

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Advances in the computational development of androgen receptor antagonists

Drug discovery today, 2020-08, Vol.25 (8), p.1453-1461

2020

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The Conformational Transitions and Dynamics of Burkholderia cepacia Lipase Regulated by Water–Oil Interfaces

Journal of chemical information and modeling, 2023-06, Vol.63 (12), p.3854-3864

2023

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Phosphorylation regulates the binding of intrinsically disordered proteins via a flexible conformation selection mechanism

The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model

Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations

Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced Sampling

Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator

Conformations of islet amyloid polypeptide monomers in a membrane environment: implications for fibril formation

Mechanistic Insight into the Mechanical Unfolding of the Integral Membrane Diacylglycerol Kinase

Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

Discovery of Novel Anti‐Resistance AR Antagonists Guided by Funnel Metadynamics Simulation

Graph representation of protein free energy landscape

The auto-inhibition mechanism of transcription factor Ets-1 induced by phosphorylation on the intrinsically disordered region

Aspergillus niger lipase: Heterologous expression in Pichia pastoris, molecular modeling prediction and the importance of the hinge domains at both sides of the lid domain to interfacial activation

Using amino acid factor scores to predict avian-to-human transmission of avian influenza viruses: a machine learning study

Position‐specific residue preference features around the ends of helices and strands and a novel strategy for the prediction of secondary structures

Regulation Mechanism for the Binding between the SARS-CoV‑2 Spike Protein and Host Angiotensin-Converting Enzyme II

Metadynamics Simulations to Study the Structural Ensembles and Binding Processes of Intrinsically Disordered Proteins

Effect of Host Cholesterol on the Membrane Dynamics of Outer Membrane Lipids of Mycobacteria

Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein

Interplay between human islet amyloid polypeptide aggregates and micro-heterogeneous membranes

C1188D mutation abolishes specific recognition between MLL1‐CXXC domain and CpG site by inducing conformational switch of flexible N‐terminal

Spatial Order of Functional Modules Enabling Diverse Intracellular Performance of Fluorescent Probes

Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands

Advances in the computational development of androgen receptor antagonists

The Conformational Transitions and Dynamics of Burkholderia cepacia Lipase Regulated by Water–Oil Interfaces

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