Conformational ensemble of native α-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations

Top-Down Hydrogen–Deuterium Exchange Analysis of Protein Structures Using Ultraviolet Photodissociation

(2018) Nicholas I. Brodie et al.   ANALYTICAL CHEMISTRY

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 calcium binding of α-synuclein modulates synaptic vesicle interaction

(2018) Janin Lautenschläger et al.   Nature Communications

Structural basis of membrane disruption and cellular toxicity by α-synuclein oligomers

(2017) Giuliana Fusco et al.   SCIENCE

Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations

(2017) Nicholas I. Brodie et al.   Science Advances

The influence of N-terminal acetylation on micelle-induced conformational changes and aggregation of α-Synuclein

(2017) David Ruzafa et al.   PLoS One

How strong is the evidence that Parkinsonʼs disease is a prion disorder?

(2016) Patrik Brundin et al.   CURRENT OPINION IN NEUROLOGY

Structural disorder of monomeric α-synuclein persists in mammalian cells

(2016) Francois-Xavier Theillet et al.   NATURE

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

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

Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations

(2016) G. Rossetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

(2015) Jessica Nasica-Labouze et al.   CHEMICAL REVIEWS

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

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

Kojak: Efficient Analysis of Chemically Cross-Linked Protein Complexes

(2015) Michael R. Hoopmann et al.   JOURNAL OF PROTEOME RESEARCH

Isotopically-coded short-range hetero-bifunctional photo-reactive crosslinkers for studying protein structure

(2015) Nicholas I. Brodie et al.   Journal of Proteomics

HDX Match Software for the Data Analysis of Top-Down ECD-FTMS Hydrogen/Deuterium Exchange Experiments

(2015) Evgeniy V. Petrotchenko et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Accurate secondary structure prediction and fold recognition for circular dichroism spectroscopy

(2015) András Micsonai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

14N15N DXMSMS Match program for the automated analysis of LC/ESI-MS/MS crosslinking data from experiments using 15N metabolically labeled proteins

(2014) Evgeniy V. Petrotchenko et al.   Journal of Proteomics

Discrete Molecular Dynamics Can Predict Helical Prestructured Motifs in Disordered Proteins

(2014) Dániel Szöllősi et al.   PLoS One

N-Alpha-Acetylation of α-Synuclein Increases Its Helical Folding Propensity, GM1 Binding Specificity and Resistance to Aggregation

(2014) Tim Bartels et al.   PLoS One

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

The Dynamic Structure of α-Synuclein Multimers

(2013) Thomas Gurry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Function of α-Synuclein

(2013) Jacob T. Bendor et al.   NEURON

Predictive Atomic Resolution Descriptions of Intrinsically Disordered hTau40 and α-Synuclein in Solution from NMR and Small Angle Scattering

(2013) Martin Schwalbe et al.   STRUCTURE

Impact of N-Terminal Acetylation of α-Synuclein on Its Random Coil and Lipid Binding Properties

(2012) Alexander S. Maltsev et al.   BIOCHEMISTRY

The Conformational Ensembles of α-Synuclein and Tau: Combining Single-Molecule FRET and Simulations

(2012) Abhinav Nath et al.   BIOPHYSICAL JOURNAL

Mimicking Phosphorylation at Serine 87 Inhibits the Aggregation of Human  -Synuclein and Protects against Its Toxicity in a Rat Model of Parkinson's Disease

(2012) A. Oueslati et al.   JOURNAL OF NEUROSCIENCE

Discrete Molecular Dynamics: An Efficient And Versatile Simulation Method For Fine Protein Characterization

(2012) David Shirvanyants et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using multiple structural proteomics approaches for the characterization of prion proteins

(2012) Jason J. Serpa et al.   Journal of Proteomics

Three-dimensional RNA structure refinement by hydroxyl radical probing

(2012) Feng Ding et al.   NATURE METHODS

The many faces of α-synuclein: from structure and toxicity to therapeutic target

(2012) Hilal A. Lashuel et al.   NATURE REVIEWS NEUROSCIENCE

α-Synuclein misfolding and Parkinson's disease

(2011) Leonid Breydo et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Discrete molecular dynamics

(2011) Elizabeth A. Proctor et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Single Molecule Characterization of α-Synuclein in Aggregation-Prone States

(2010) Adam J. Trexler et al.   BIOPHYSICAL JOURNAL

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

Biophysical characterization of intrinsically disordered proteins

(2009) David Eliezer   CURRENT OPINION IN STRUCTURAL BIOLOGY

Hydrogen/Deuterium Exchange Mass Spectrometry with Top-Down Electron Capture Dissociation for Characterizing Structural Transitions of a 17 kDa Protein

(2009) Jingxi Pan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determination of the Free Energy Landscape of α-Synuclein Using Spin Label Nuclear Magnetic Resonance Measurements

(2009) Jane R. Allison et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening

(2008) Shuangye Yin et al.   Journal of Chemical Information and Modeling

Ab Initio Folding of Proteins with All-Atom Discrete Molecular Dynamics

(2008) Feng Ding et al.   STRUCTURE