Amyloid oligomers: A joint experimental/computational perspective on Alzheimer's disease, Parkinson's disease, type II diabetes, and amyotrophic lateral sclerosis

PH Nguyen, A Ramamoorthy, BR Sahoo… - Chemical …, 2021 - ACS Publications
Protein misfolding and aggregation is observed in many amyloidogenic diseases affecting
either the central nervous system or a variety of peripheral tissues. Structural and dynamic …

Chemical design of activatable photoacoustic probes for precise biomedical applications

Y Liu, L Teng, B Yin, H Meng, X Yin, S Huan… - Chemical …, 2022 - ACS Publications
Photoacoustic (PA) imaging technology, a three-dimensional hybrid imaging modality that
integrates the advantage of optical and acoustic imaging, has great application prospects in …

[HTML][HTML] Oxidative stress and the amyloid beta peptide in Alzheimer's disease

C Cheignon, M Tomas, D Bonnefont-Rousselot… - Redox biology, 2018 - Elsevier
Oxidative stress is known to play an important role in the pathogenesis of a number of
diseases. In particular, it is linked to the etiology of Alzheimer's disease (AD), an age-related …

Secondary nucleation in amyloid formation

M Törnquist, TCT Michaels, K Sanagavarapu… - Chemical …, 2018 - pubs.rsc.org
Nucleation of new peptide and protein aggregates on the surfaces of amyloid fibrils of the
same peptide or protein has emerged in the past two decades as a major pathway for both …

Coarse-grained protein models and their applications

S Kmiecik, D Gront, M Kolinski, L Wieteska… - Chemical …, 2016 - ACS Publications
The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Molecular dynamics simulations and novel drug discovery

X Liu, D Shi, S Zhou, H Liu, H Liu… - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

AlphaFold2: a role for disordered protein/region prediction?

CJ Wilson, WY Choy, M Karttunen - International Journal of Molecular …, 2022 - mdpi.com
The development of AlphaFold2 marked a paradigm-shift in the structural biology
community. Herein, we assess the ability of AlphaFold2 to predict disordered regions …

Protein ensembles: how does nature harness thermodynamic fluctuations for life? The diverse functional roles of conformational ensembles in the cell

G Wei, W Xi, R Nussinov, B Ma - Chemical reviews, 2016 - ACS Publications
All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …

Effects of in vivo conditions on amyloid aggregation

MC Owen, D Gnutt, M Gao, SKTS Wärmländer… - Chemical Society …, 2019 - pubs.rsc.org
One of the grand challenges of biophysical chemistry is to understand the principles that
govern protein misfolding and aggregation, which is a highly complex process that is …

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 …