Exploring the Alzheimer amyloid-β peptide conformational ensemble: A review of molecular dynamics approaches

L Tran, T Ha-Duong - Peptides, 2015 - Elsevier
Alzheimer's disease is one of the most common dementia among elderly worldwide. There
is no therapeutic drugs until now to treat effectively this disease. One main reason is due to …

Measurement of protein dynamics from site directed Cu (II) labeling

K Singewald, H Hunter, TF Cunningham… - Analysis & …, 2023 - Wiley Online Library
This review describes the use of Electron Paramagnetic Resonance (EPR) to measure
residue specific dynamics in proteins with a specific focus on Cu (II)‐based spin labels. First …

Highly sensitive FRET-FCS detects amyloid β-peptide oligomers in solution at physiological concentrations

S Wennmalm, V Chmyrov, J Widengren… - Analytical …, 2015 - ACS Publications
Oligomers formed by the amyloid β-peptide (Aβ) are pathogens in Alzheimer's disease.
Increased knowledge on the oligomerization process is crucial for understanding the …

Molecular simulations reveal terminal group mediated stabilization of helical conformers in both amyloid-β42 and α-synuclein

S Bhattacharya, L Xu, D Thompson - ACS chemical neuroscience, 2019 - ACS Publications
The presence of partially structured helices in natively unfolded amyloid-β42 (Aβ42) and α-
synuclein (αS) has been shown to accelerate fibrillation in the onset of Alzheimer's and …

Deep‐Learning‐Assisted Stratification of Amyloid Beta Mutants Using Drying Droplet Patterns

A Jeihanipour, J Lahann - Advanced Materials, 2022 - Wiley Online Library
The development of simple and accurate methods to predict mutations in proteins remains
an unsolved challenge in modern biochemistry. It is discovered that critical information about …

A study of influence factors to improve the heat transfer of pure-polydimethylsiloxane (PDMS): A molecular dynamics study

Y Du, S Liu, S Yuan, H Zhang, S Yuan - Colloids and Surfaces A …, 2021 - Elsevier
Molecular dynamics simulation were performed to study the influence factors on the heat
transfer of polydimethylsiloxane (PDMS), a kind of thermal interface materials (TIMs). The …

The Effects of A21G Mutation on Transmembrane Amyloid Beta (11–40) Trimer: An In Silico Study

ST Ngo, MT Nguyen, NT Nguyen… - The Journal of Physical …, 2017 - ACS Publications
Familial Alzheimer's disease (FAD) is passed down in family, which account for 2–3% of
about 40 million AD cases worldwide. The Flemish (A21G) mutant of amyloid β (Aβ) exhibits …

Dual effects of familial A lzheimer's disease mutations (D 7 H, D 7 N, and H 6 R) on amyloid β peptide: Correlation dynamics and zinc binding

L Xu, Y Chen, X Wang - Proteins: Structure, Function, and …, 2014 - Wiley Online Library
Although the N‐terminal region of Amyloid β (Aβ) peptides plays dual roles as metal‐
coordinating sites and conformational modulator, few studies have been performed to …

Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations

S Zhou, D Shi, X Liu, H Liu, X Yao - Scientific Reports, 2016 - nature.com
Recent studies uncovered a novel protective prion protein variant: V127 variant, which was
reported intrinsically resistant to prion conversion and propagation. However, the structural …

Coarse‐grained and All‐atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation

M Chiricotto, TT Tran, PH Nguyen… - Israel Journal of …, 2017 - Wiley Online Library
Alzheimer's disease is the most common neurodegenerative disease. Experiments and
computer simulations can complement one another to provide a full and in‐depth …