Unsupervised learning methods for molecular simulation data
Unsupervised learning is becoming an essential tool to analyze the increasingly large
amounts of data produced by atomistic and molecular simulations, in material science, solid …
amounts of data produced by atomistic and molecular simulations, in material science, solid …
Amyloid beta: structure, biology and structure-based therapeutic development
Amyloid beta peptide (Aβ) is produced through the proteolytic processing of a
transmembrane protein, amyloid precursor protein (APP), by β-and γ-secretases. Aβ …
transmembrane protein, amyloid precursor protein (APP), by β-and γ-secretases. Aβ …
Amyloid β protein and Alzheimer's disease: When computer simulations complement experimental studies
J Nasica-Labouze, PH Nguyen, F Sterpone… - Chemical …, 2015 - ACS Publications
Alzheimer's disease (AD) challenges our society with an annual estimated cost of $1.08
trillion in the United States alone by 2050. 1 AD is a progressive irreversible neurological …
trillion in the United States alone by 2050. 1 AD is a progressive irreversible neurological …
Structural ensembles of intrinsically disordered proteins depend strongly on force field: a comparison to experiment
Intrinsically disordered proteins (IDPs) are notoriously challenging to study both
experimentally and computationally. The structure of IDPs cannot be described by a single …
experimentally and computationally. The structure of IDPs cannot be described by a single …
Simulation studies of amyloidogenic polypeptides and their aggregates
IM Ilie, A Caflisch - Chemical reviews, 2019 - ACS Publications
Amyloids, fibrillar assembly of (poly) peptide chains, are associated with neurodegenerative
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …
Role of water in protein aggregation and amyloid polymorphism
A variety of neurodegenerative diseases are associated with amyloid plaques, which begin
as soluble protein oligomers but develop into amyloid fibrils. Our incomplete understanding …
as soluble protein oligomers but develop into amyloid fibrils. Our incomplete understanding …
Monomeric Aβ1–40 and Aβ1–42 Peptides in Solution Adopt Very Similar Ramachandran Map Distributions That Closely Resemble Random Coil
The pathogenesis of Alzheimer's disease is characterized by the aggregation and fibrillation
of amyloid peptides Aβ1–40 and Aβ1–42 into amyloid plaques. Despite strong potential …
of amyloid peptides Aβ1–40 and Aβ1–42 into amyloid plaques. Despite strong potential …
Aβ monomers transiently sample oligomer and fibril-like configurations: Ensemble characterization using a combined MD/NMR approach
Amyloid β (Aβ) peptides are a primary component of fibrils and oligomers implicated in the
etiology of Alzheimer's disease (AD). However, the intrinsic flexibility of these peptides has …
etiology of Alzheimer's disease (AD). However, the intrinsic flexibility of these peptides has …
Describing intrinsically disordered proteins at atomic resolution by NMR
There is growing interest in the development of physical methods to study the
conformational behaviour and biological activity of intrinsically disordered proteins (IDPs). In …
conformational behaviour and biological activity of intrinsically disordered proteins (IDPs). In …
Cerebrospinal fluid: A specific biofluid for the biosensing of Alzheimer's diseases biomarkers
Alzheimer's disease (AD) is the most prevalent neurodegenerative disorder with an
irreversible, progressive, and untreatable nature that causes progressive deterioration, loss …
irreversible, progressive, and untreatable nature that causes progressive deterioration, loss …