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

The structural heterogeneity of α-synuclein is governed by several distinct subpopulations with interconversion times slower than milliseconds

(2021) Jiaxing Chen et al.   STRUCTURE

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

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

An Integrated Mass Spectrometry and Molecular Dynamics Simulations Approach Reveals the Spatial Organization Impact of Metal-Binding Sites on the Stability of Metal-Depleted Metallothionein-2 Species

(2021) Manuel David Peris-Díaz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

(2020) Timothy M. Allison et al.   ANALYTICAL CHEMISTRY

A Unified De Novo Approach for Predicting the Structures of Ordered and Disordered Proteins

(2020) John J. Ferrie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recommendations for reporting ion mobility Mass Spectrometry measurements

(2019) Valérie Gabelica et al.   MASS SPECTROMETRY REVIEWS

CoSIMS: An Optimized Trajectory-Based Collision Simulator for Ion Mobility Spectrometry

(2019) Christopher A. Myers et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Structural heterogeneity of α-synuclein fibrils amplified from patient brain extracts

(2019) Timo Strohäker et al.   Nature Communications

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

Biophysical experiments and biomolecular simulations: A perfect match?

(2018) Sandro Bottaro et al.   SCIENCE

Conformational Characterization and Classification of Intrinsically Disordered Proteins by Native Mass Spectrometry and Charge-State Distribution Analysis

(2018) Carlo Santambrogio et al.   PROTEOMICS

Ion Mobility Collision Cross Section Compendium

(2016) Jody C. May et al.   ANALYTICAL CHEMISTRY

Mutations associated with familial Parkinson’s disease alter the initiation and amplification steps of α-synuclein aggregation

(2016) Patrick Flagmeier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

Conformational effects in protein electrospray-ionization mass spectrometry

(2015) Jinyu Li et al.   MASS SPECTROMETRY REVIEWS

PLUMED 2: New feathers for an old bird

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

Maximum Allowed Solvent Accessibilites of Residues in Proteins

(2013) Matthew Z. Tien et al.   PLoS One

 -Synuclein in Parkinson's Disease

(2013) L. Stefanis   Cold Spring Harbor Perspectives in Medicine

Native ion mobility-mass spectrometry and related methods in structural biology

(2012) A. Konijnenberg et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Charge-Surface Correlation in Electrospray Ionization of Folded and Unfolded Proteins

(2011) Lorenzo Testa et al.   ANALYTICAL CHEMISTRY

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

ProtSA: a web application for calculating sequence specific protein solvent accessibilities in the unfolded ensemble

(2009) Jorge Estrada et al.   BMC BIOINFORMATICS

Characterization of intrinsically disordered proteins with electrospray ionization mass spectrometry: Conformational heterogeneity of α-synuclein

(2009) Agya K. Frimpong et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

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

(2008) Massimo Sandal et al.   PLOS BIOLOGY