Molecular Basis of Small-Molecule Binding to α-Synuclein

Discovery of drugs that directly target the intrinsically disordered region of the androgen receptor

(2020) Marianne D. Sadar   Expert Opinion on Drug Discovery

Development of a force field for the simulation of single-chain proteins and protein-protein complexes

(2020) Stefano Piana et al.   Journal of Chemical Theory and Computation

TDP-43 α-helical structure tunes liquid–liquid phase separation and function

(2020) Alexander E. Conicella et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The mechanism of coupled folding-upon-binding of an intrinsically disordered protein

(2020) Paul Robustelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Targeting Intrinsically Disordered Proteins through Dynamic Interactions

(2020) Jianlin Chen et al.   Biomolecules

Small molecule modulation of intrinsically disordered proteins using molecular dynamics simulations

(2020) Pablo Herrera-Nieto et al.   Journal of Chemical Information and Modeling

Unraveling Molecular Interactions in Liquid–Liquid Phase Separation of Disordered Proteins by Atomistic Simulations

(2020) Matteo Paloni et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations

(2020) Wenwei Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

General Purpose Water Model Can Improve Atomistic Simulations of Intrinsically Disordered Proteins

(2019) Parviz Seifpanahi Shabane et al.   Journal of Chemical Theory and Computation

Solvent-dependent segmental dynamics in intrinsically disordered proteins

(2019) Nicola Salvi et al.   Science Advances

Modulation of Amyloid-β42 Conformation by Small Molecules Through Nonspecific Binding

(2019) Chungwen Liang et al.   Journal of Chemical Theory and Computation

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

(2019) Chuan Tian et al.   Journal of Chemical Theory and Computation

Balanced Amino-Acid-Specific Molecular Dynamics Force Field for the Realistic Simulation of Both Folded and Disordered Proteins

(2019) Lei Yu et al.   Journal of Chemical Theory and Computation

Structural Ensemble Modulation upon Small-Molecule Binding to Disordered Proteins

(2018) Gabriella T. Heller et al.   JOURNAL OF MOLECULAR BIOLOGY

Developing a molecular dynamics force field for both folded and disordered protein states

(2018) Paul Robustelli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Targeting intrinsically disordered proteins at the edge of chaos

(2018) Hao Ruan et al.   DRUG DISCOVERY TODAY

The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins

(2017) Dong Song et al.   Journal of Chemical Information and Modeling

Sequence Specificity in the Entropy-Driven Binding of a Small Molecule and a Disordered Peptide

(2017) Gabriella T. Heller et al.   JOURNAL OF MOLECULAR BIOLOGY

A Small Molecule Causes a Population Shift in the Conformational Landscape of an Intrinsically Disordered Protein

(2017) David Ban et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simultaneous quantification of protein order and disorder

(2017) Pietro Sormanni et al.   Nature Chemical Biology

Biomolecular condensates: organizers of cellular biochemistry

(2017) Salman F. Banani et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

EPI-001, A Compound Active against Castration-Resistant Prostate Cancer, Targets Transactivation Unit 5 of the Androgen Receptor

(2016) Eva De Mol et al.   ACS Chemical Biology

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

The involvement of dityrosine crosslinking in α-synuclein assembly and deposition in Lewy Bodies in Parkinson’s disease

(2016) Youssra K. Al-Hilaly et al.   Scientific Reports

Fasudil attenuates aggregation of α-synuclein in models of Parkinson’s disease

(2016) Lars Tatenhorst et al.   Acta Neuropathologica Communications

Molecular structure of the NQTrp inhibitor with the Alzheimer Aβ1-28 monomer

(2015) Bogdan Tarus et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Intrinsically disordered proteins in cellular signalling and regulation

(2015) Peter E. Wright et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Targeting disordered proteins with small molecules using entropy

(2015) Gabriella T. Heller et al.   TRENDS IN BIOCHEMICAL SCIENCES

Discovery of Small Molecules that Inhibit the Disordered Protein, p27 Kip1

(2015) Luigi I. Iconaru et al.   Scientific Reports

The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments

(2015) Daniele Granata et al.   Scientific Reports

Introducing Protein Intrinsic Disorder

(2014) Johnny Habchi et al.   CHEMICAL REVIEWS

Classification of Intrinsically Disordered Regions and Proteins

(2014) Robin van der Lee et al.   CHEMICAL REVIEWS

Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association

(2014) Robert B. Best et al.   Journal of Chemical Theory and Computation

Targeting the Intrinsically Disordered Structural Ensemble of α-Synuclein by Small Molecules as a Potential Therapeutic Strategy for Parkinson’s Disease

(2014) Gergely Tóth et al.   PLoS One

Small molecule-mediated stabilization of vesicle-associated helical α-synuclein inhibits pathogenic misfolding and aggregation

(2014) Luis Fonseca-Ornelas et al.   Nature Communications

Describing intrinsically disordered proteins at atomic resolution by NMR

(2013) Malene Ringkjøbing Jensen et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Conformational Dynamics of the Partially Disordered Yeast Transcription Factor GCN4

(2013) Paul Robustelli et al.   Journal of Chemical Theory and Computation

Binding Mechanism of Inositol Stereoisomers to Monomers and Aggregates of Aβ(16-22)

(2013) Grace Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ligand Clouds around Protein Clouds: A Scenario of Ligand Binding with Intrinsically Disordered Proteins

(2013) Fan Jin et al.   PLoS Computational Biology

Optimizing Solute–Water van der Waals Interactions To Reproduce Solvation Free Energies

(2012) Paul S. Nerenberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and Dynamics of an Unfolded Protein Examined by Molecular Dynamics Simulation

(2012) Kresten Lindorff-Larsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc

(2012) Julien Michel et al.   PLoS One

Role of C-terminal negative charges and tyrosine residues in fibril formation of α-synuclein

(2012) Yasutaka Izawa et al.   Brain and Behavior

Intrinsically disordered proteins: regulation and disease

(2011) M Madan Babu et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Disordered Binding of Small Molecules to Aβ(12–28)

(2011) Marino Convertino et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Conserved C-Terminal Charge Exerts a Profound Influence on the Aggregation Rate of α-Synuclein

(2011) Katerina Levitan et al.   JOURNAL OF MOLECULAR BIOLOGY

Intrinsically disordered proteins are potential drug targets

(2010) Steven J Metallo   CURRENT OPINION IN CHEMICAL BIOLOGY

Detection of Transient Interchain Interactions in the Intrinsically Disordered Protein α-Synuclein by NMR Paramagnetic Relaxation Enhancement

(2010) Kuen-Phon Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pre-fibrillar α-synuclein variants with impaired β-structure increase neurotoxicity in Parkinson's disease models

(2009) Damla Pinar Karpinar et al.   EMBO JOURNAL

Structural and mechanistic basis behind the inhibitory interaction of PcTS on α-synuclein amyloid fibril formation

(2009) Gonzalo R. Lamberto et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA