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Determination of secondary structure populations in disordered states of proteins using nuclear magnetic resonance chemical shifts.
TLDR
It is shown that it is possible to obtain highly quantitative information about particularly important types of probability distributions, the populations of secondary structure elements (α-helix, β-strand, random coil, and polyproline II), by using the information provided by backbone chemical shifts. Expand
Structural basis of membrane disruption and cellular toxicity by α-synuclein oligomers
TLDR
The fundamental characteristics that enable toxic α-synuclein oligomers to perturb biological membranes and disrupt cellular function are identified; these include a highly lipophilic element that promotes strong membrane interactions and a structured region that inserts into lipid bilayers and disrupts their integrity. Expand
Direct Observation of the Three Regions in α-Synuclein that Determine its Membrane-Bound Behaviour
TLDR
A combination of solid-state and solution-state NMR spectroscopy is used to characterize the conformations of αS bound to lipid membranes mimicking the composition and physical properties of synaptic vesicles and provide insights into their roles in the function and in the molecular processes leading the aggregation. Expand
Atomic structure and hierarchical assembly of a cross-β amyloid fibril
TLDR
Atomic-resolution structures of three amyloid polymorphs formed by an 11-residue peptide reveal the details of the packing interactions by which the constituent β-strands are assembled hierarchically into protofilaments, filaments, and mature fibrils. Expand
Josephin domain of ataxin‐3 contains two distinct ubiquitin‐binding sites
TLDR
The presence of two ubiquitin‐binding sites explains how ataxin‐3 binds poly‐ubiquitin chains and provides new insights into the molecular mechanism of ubiquitIn recognition. Expand
Carbohydrate recognition by RpfB from Mycobacterium tuberculosis unveiled by crystallographic and molecular dynamics analyses.
TLDR
The crystal structure of RpfB catalytic domain in complex with N,N',N"-triacetyl-chitotriose provides the first, to the authors' knowledge, atomic representation of ligand recognition by R pfB and demonstrates that the strongest interactions are established by the N-acetylglucosamine moiety in the central region of the enzyme binding cleft. Expand
Prion and water: tight and dynamical hydration sites have a key role in structural stability.
TLDR
The solvent dynamical behavior on the protein surface reveals significant features about the stability and the potential interactions of the prion protein, as well as regions where the local water is in fast exchange with bulk water. Expand
Structural and hydration properties of the partially unfolded states of the prion protein.
TLDR
The free energy surface of the C-terminal globular domain of the PrP is constructed from enhanced sampling of replica exchange molecular dynamics to gain insights into possible aggregation-prone intermediate states. Expand
Intrinsic disorder modulates protein self-assembly and aggregation
TLDR
This work has performed multiscale simulations to address the molecular determinants governing the formation of functional amyloids by the class I fungal hydrophobin EAS and suggests a key role that specific flexible structural elements can play to ensure the existence of soluble and functional states of proteins under physiological conditions. Expand
The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments
TLDR
This paper provides a precise structural characterization of the free energy landscape of the Aβ40 peptide, a 40-residue intrinsically disordered protein fragment associated with Alzheimer’s disease, and finds that such landscape has inverted features with respect to those typical of folded proteins. Expand
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