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

Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins

(2019) Upayan Baul et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Methionine oxidation in α-synuclein inhibits its propensity for ordered secondary structure

(2019) Erika Ponzini et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Nitration and Glycation Diminish the α-Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species

(2019) Humberto Martínez-Orozco et al.   ACS Chemical Neuroscience

Does glycation really distort the peptide α-helicity?

(2019) Laura Mariño et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

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

Fibrils of α-Synuclein Abolish the Affinity of Cu2+-Binding Site to His50 and Induce Hopping of Cu2+ Ions in the Termini

(2019) Daniel N. Bloch et al.   INORGANIC CHEMISTRY

Copper2+ Binding to α-Synuclein. Histidine50 Can Form a Ternary Complex with Cu2+ at the N-Terminus but Not a Macrochelate

(2019) Yao Tian et al.   INORGANIC CHEMISTRY

Biometals as conformational modulators of α-synuclein photochemical crosslinking

(2019) Dinendra L. Abeyawardhane et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Metals and Parkinson's Disease: Mechanisms and Biochemical Processes

(2018) Geir Bjorklund et al.   CURRENT MEDICINAL CHEMISTRY

A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N-Terminally Acetylated α-Synuclein

(2018) Rafael Ramis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

C-terminal calcium binding of α-synuclein modulates synaptic vesicle interaction

(2018) Janin Lautenschläger et al.   Nature Communications

Molecular Role of Ca2+ and Hard Divalent Metal Cations on Accelerated Fibrillation and Interfibrillar Aggregation of α-Synuclein

(2018) Jong Yoon Han et al.   Scientific Reports

C-Terminal CuII Coordination to α-Synuclein Enhances Aggregation

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

Copper Induced Radical Dimerization of α-Synuclein Requires Histidine

(2018) Dinendra L. Abeyawardhane et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formation of large oligomers of DOPAL-modified α-synuclein is modulated by the oxidation of methionine residues located at C-terminal domain

(2018) Eduardo Coelho-Cerqueira et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

SIRAH tools: mapping, backmapping and visualization of coarse-grained models

(2016) Matías R. Machado et al.   BIOINFORMATICS

Alpha-synuclein: relating metals to structure, function and inhibition

(2016) J. S. McDowall et al.   Metallomics

Structural disorder of monomeric α-synuclein persists in mammalian cells

(2016) Francois-Xavier Theillet et al.   NATURE

Intracellular repair of oxidation-damaged α-synuclein fails to target C-terminal modification sites

(2016) Andres Binolfi et al.   Nature Communications

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

SIRAH: A Structurally Unbiased Coarse-Grained Force Field for Proteins with Aqueous Solvation and Long-Range Electrostatics

(2015) Leonardo Darré et al.   Journal of Chemical Theory and Computation

Insights on the interaction of alpha-synuclein and metals in the pathophysiology of Parkinson's disease

(2015) Eleonora Carboni et al.   Metallomics

Alpha-synuclein oligomers and fibrils originate in two distinct conformer pools: a small angle X-ray scattering and ensemble optimisation modelling study

(2015) Cyril C. Curtain et al.   Molecular BioSystems

UV-induced selective oxidation of Met5 to Met-sulfoxide leads to the formation of neurotoxic fibril-incompetent α-synuclein oligomers

(2014) Phelippe Carmo-Gonçalves et al.   AMYLOID-JOURNAL OF PROTEIN FOLDING DISORDERS

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

(2014) Gina M. Moriarty et al.   BIOCHEMISTRY

A Relationship between the Transient Structure in the Monomeric State and the Aggregation Propensities of α-Synuclein and β-Synuclein

(2014) Jane R. Allison et al.   BIOCHEMISTRY

Mechanistic Insights in Glycation-Induced Protein Aggregation

(2014) Miquel Adrover et al.   BIOMACROMOLECULES

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Oxidative and nitrative alpha-synuclein modifications and proteostatic stress: implications for disease mechanisms and interventions in synucleinopathies

(2013) Stefan Schildknecht et al.   JOURNAL OF NEUROCHEMISTRY

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

Hamiltonian replica exchange in GROMACS: a flexible implementation

(2013) Giovanni Bussi   MOLECULAR PHYSICS

pE-DB: a database of structural ensembles of intrinsically disordered and of unfolded proteins

(2013) Mihaly Varadi et al.   NUCLEIC ACIDS RESEARCH

Dopamine-Mediated Oxidation of Methionine 127 in α-Synuclein Causes Cytotoxicity and Oligomerization of α-Synuclein

(2013) Kazuhiro Nakaso et al.   PLoS One

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

In Vivo Alterations in Calcium Buffering Capacity in Transgenic Mouse Model of Synucleinopathy

(2012) L. Reznichenko et al.   JOURNAL OF NEUROSCIENCE

Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2)

(2011) Lingle Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Daniela Valensin et al.   Metallomics

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

(2011) Frisco Rose et al.   Scientific Reports

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

(2010) Andrés Binolfi et al.   INORGANIC CHEMISTRY

Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?

(2010) Leonardo Darré et al.   Journal of Chemical Theory and Computation

Exploring the Structural Details of Cu(I) Binding to α-Synuclein by NMR Spectroscopy

(2010) Andres Binolfi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metalloproteomics and metal toxicology of α-synuclein

(2010) Aaron Santner et al.   Metallomics

Raised calcium promotes α-synuclein aggregate formation

(2010) S. Nath et al.   MOLECULAR AND CELLULAR NEUROSCIENCE

Compact conformations of α-synuclein induced by alcohols and copper

(2010) Antonino Natalello et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Methionine oxidation stabilizes non-toxic oligomers of α-synuclein through strengthening the auto-inhibitory intra-molecular long-range interactions

(2009) Wenbo Zhou et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Formation of dopamine-mediated α-synuclein-soluble oligomers requires methionine oxidation

(2009) Su Ling Leong et al.   FREE RADICAL BIOLOGY AND MEDICINE

Structural Reorganization of α-Synuclein at Low pH Observed by NMR and REMD Simulations

(2009) Kuen-Phon Wu et al.   JOURNAL OF MOLECULAR BIOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

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

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

Site-Specific Interactions of Cu(II) with α and β-Synuclein: Bridging the Molecular Gap between Metal Binding and Aggregation

(2008) Andrés Binolfi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY