How Cu(II) binding affects structure and dynamics of α-synuclein revealed by molecular dynamics simulations

Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein

(2022) Oscar Palomino-Hernandez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aromaticity at position 39 in α‐synuclein: A modulator of amyloid fibril assembly and membrane‐bound conformations

(2022) Fiamma A. Buratti et al.   PROTEIN SCIENCE

Cu2+ ions modulate the interaction between α-synuclein and lipid membranes

(2022) Hongzhi Wang et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer’s Disease, Parkinson’s Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis

(2021) Phuong H. Nguyen et al.   CHEMICAL REVIEWS

Refinement of α-Synuclein Ensembles Against SAXS Data: Comparison of Force Fields and Methods

(2021) Mustapha Carab Ahmed et al.   Frontiers in Molecular Biosciences

Role of α-Synuclein Regions in Nucleation and Elongation of Amyloid Fiber Assembly

(2020) José Gallardo et al.   ACS Chemical Neuroscience

Epitope region identification challenges of intrinsically disordered proteins in neurodegenerative diseases: Secondary structure dependence of α‐synuclein on simulation techniques and force field parameters

(2020) Sunay Y. Mandaci et al.   Chemical Biology & Drug Design

The N-terminal Acetylation of α-Synuclein Changes the Affinity for Lipid Membranes but not the Structural Properties of the Bound State

(2020) Matteo Runfola et al.   Scientific Reports

Structures of the intrinsically disordered Aβ, tau and α-synuclein proteins in aqueous solution from computer simulations

(2020) Phuong H. Nguyen et al.   BIOPHYSICAL CHEMISTRY

Metal ions shape α-synuclein

(2020) Rani Moons et al.   Scientific Reports

Cu2+, Ca2+, and methionine oxidation expose the hydrophobic α-synuclein NAC domain

(2020) Rafael Ramis et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Molecular simulations reveal terminal group mediated stabilization of helical conformers in both amyloid-β42 and α-synuclein

(2019) Shayon Bhattacharya et al.   ACS Chemical Neuroscience

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein

(2019) Rafael Ramis et al.   Journal of Chemical Information and Modeling

Interaction between Copper Chaperone Atox1 and Parkinson’s Disease Protein α-Synuclein Includes Metal-Binding Sites and Occurs in Living Cells

(2019) Istvan Horvath et al.   ACS Chemical Neuroscience

Depicting Conformational Ensembles of α-Synuclein by Single Molecule Force Spectroscopy and Native Mass Spectroscopy

(2019) Roberta Corti et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Supramolecular Modulation of Structural Polymorphism in Pathogenic α-Synuclein Fibrils Using Copper(II) Coordination

(2018) Tae Su Choi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

C-Terminal CuII Coordination to α-Synuclein Enhances Aggregation

(2018) Dinendra L. Abeyawardhane et al.   ACS Chemical Neuroscience

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

Modulating membrane binding of α-synuclein as a therapeutic strategy

(2017) André Pineda et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Coupling of the non-amyloid-component (NAC) domain and the KTK(E/Q)GV repeats stabilize the α-synuclein fibrils

(2016) Liang Xu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

MCPB.py: A Python Based Metal Center Parameter Builder

(2016) Pengfei Li et al.   Journal of Chemical Information and Modeling

Solid-state NMR structure of a pathogenic fibril of full-length human α-synuclein

(2016) Marcus D Tuttle et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Dynamic structural flexibility of α-synuclein

(2016) Danielle E. Mor et al.   NEUROBIOLOGY OF DISEASE

Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity

(2016) Anna Villar-Piqué et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Solid-state NMR structure of a pathogenic fibril of full-length human α-synuclein

(2016) Marcus D Tuttle et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

The N Terminus of α-Synuclein Forms CuII-Bridged Oligomers

(2015) Simon C. Drew   CHEMISTRY-A EUROPEAN JOURNAL

Remote His50 Acts as a Coordination Switch in the High-Affinity N-Terminal Centered Copper(II) Site of α-Synuclein

(2015) Riccardo De Ricco et al.   INORGANIC CHEMISTRY

Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation

(2015) Hang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsically Disordered Proteins and Intrinsically Disordered Protein Regions

(2014) Christopher J. Oldfield et al.   Annual Review of Biochemistry

A Revised Picture of the Cu(II)−α-Synuclein Complex: The Role of N-Terminal Acetylation

(2014) Gina M. Moriarty et al.   BIOCHEMISTRY

Site-Specific Copper-Catalyzed Oxidation of α-Synuclein: Tightening the Link between Metal Binding and Protein Oxidative Damage in Parkinson’s Disease

(2014) Marco C. Miotto et al.   INORGANIC CHEMISTRY

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

(2014) Yinglong Miao et al.   Journal of Chemical Theory and Computation

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

Copper(I)-α-Synuclein Interaction: Structural Description of Two Independent and Competing Metal Binding Sites

(2013) Francesca Camponeschi et al.   INORGANIC CHEMISTRY

N-terminal Acetylation Stabilizes N-terminal Helicity in Lipid- and Micelle-bound α-Synuclein and Increases Its Affinity for Physiological Membranes

(2013) Igor Dikiy et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Site-Specific Interaction between α-Synuclein and Membranes Probed by NMR-Observed Methionine Oxidation Rates

(2013) Alexander S. Maltsev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Properties of native brain α-synuclein

(2013) Jacqueline Burré et al.   NATURE

Coordination of Copper to the Membrane-Bound Form of α-Synuclein

(2012) Christopher G. Dudzik et al.   BIOCHEMISTRY

Unusual biophysics of intrinsically disordered proteins

(2012) Vladimir N. Uversky   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

FindGeo: a tool for determining metal coordination geometry

(2012) Claudia Andreini et al.   BIOINFORMATICS

Bioinorganic chemistry of copper coordination to alpha-synuclein: Relevance to Parkinson's disease

(2012) Andrés Binolfi et al.   COORDINATION CHEMISTRY REVIEWS

Peculiarities of Copper Binding to α-Synuclein

(2012) Atta Ahmad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Comparison of the structural characteristics of Cu2+-bound and unbound α-syn12 peptide obtained in simulations using different force fields

(2012) Zanxia Cao et al.   JOURNAL OF MOLECULAR MODELING

Aggregation of  -synuclein is kinetically controlled by intramolecular diffusion

(2012) B. Ahmad et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Coordination Features and Affinity of the Cu2+Site in the α-Synuclein Protein of Parkinson’s Disease

(2011) Christopher G. Dudzik et al.   BIOCHEMISTRY

The role of His-50 of α-synuclein in binding Cu(ii): pH dependence, speciation, thermodynamics and structure

(2011) Daniela Valensin et al.   Metallomics

Copper(ii) enhances membrane-bound α-synuclein helix formation

(2011) Heather R. Lucas et al.   Metallomics

Mechanism of copper(II)-induced misfolding of Parkinson's disease protein

(2011) Frisco Rose et al.   Scientific Reports

Redox Reactions of the α-Synuclein−Cu2+Complex and Their Effects on Neuronal Cell Viability

(2010) Chengshan Wang et al.   BIOCHEMISTRY

The structure of dopamine induced α-synuclein oligomers

(2010) Agata Rekas et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Bioinorganic Chemistry of Parkinson’s Disease: Structural Determinants for the Copper-Mediated Amyloid Formation of Alpha-Synuclein

(2010) Andrés Binolfi et al.   INORGANIC CHEMISTRY

Segmental Conformational Disorder and Dynamics in the Intrinsically Disordered Protein α-Synuclein and Its Chain Length Dependence

(2010) Asaf Grupi et al.   JOURNAL OF MOLECULAR BIOLOGY

Copper binding regulates intracellular alpha-synuclein localisation, aggregation and toxicity

(2010) Xiaoyan Wang et al.   JOURNAL OF NEUROCHEMISTRY

Structural Characterization of a High Affinity Mononuclear Site in the Copper(II)-α-Synuclein Complex

(2010) Marco Bortolus et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal binding to alpha-synuclein peptides and its contribution to toxicity

(2009) David R. Brown   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Unique copper-induced oligomers mediate alpha-synuclein toxicity

(2009) Josephine A. Wright et al.   FASEB JOURNAL

Interaction Between α-Synuclein and Metal Ions, Still Looking for a Role in the Pathogenesis of Parkinson’s Disease

(2009) Marco Bisaglia et al.   NEUROMOLECULAR MEDICINE

Impact of Tyr to Ala mutations on α-synuclein fibrillation and structural properties

(2008) Nataša Poklar Ulrih et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Cu2+Binding Modes of Recombinant α-Synuclein − Insights from EPR Spectroscopy

(2008) Simon C. Drew et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of membrane-bound  -synuclein from site-directed spin labeling and computational refinement

(2008) C. C. Jao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational Equilibria in Monomeric α-Synuclein at the Single-Molecule Level

(2008) Massimo Sandal et al.   PLOS BIOLOGY

Alpha-synuclein and its role in metal binding: Relevance to Parkinson's disease

(2007) Josephine A. Wright et al.   JOURNAL OF NEUROSCIENCE RESEARCH