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 …

Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation

MP Muller, T Jiang, C Sun, M Lihan, S Pant… - Chemical …, 2019 - ACS Publications
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …

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 …

Application of computational approaches in biomembranes: From structure to function

J Guo, Y Bao, M Li, S Li, L Xi, P Xin… - Wiley …, 2023 - Wiley Online Library
Biological membranes (biomembranes) are one of the most complicated structures that
allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing …

Human islet amyloid polypeptide (hIAPP)-a curse in type II diabetes mellitus: insights from structure and toxicity studies

AK Bishoyi, PH Roham, K Rachineni, S Save… - Biological …, 2021 - degruyter.com
The human islet amyloid polypeptide (hIAPP) or amylin, a neuroendocrine peptide hormone,
is known to misfold and form amyloidogenic aggregates that have been observed in the …

Simulations of protein aggregation: insights from atomistic and coarse-grained models

A Morriss-Andrews, JE Shea - The Journal of Physical Chemistry …, 2014 - ACS Publications
This Perspective highlights recent computational approaches to protein aggregation, from
coarse-grained models to atomistic simulations, using the islet amyloid polypeptide (IAPP) …

[HTML][HTML] Role of charged lipids in membrane structures—Insight given by simulations

S Pöyry, I Vattulainen - Biochimica et Biophysica Acta (BBA)-Biomembranes, 2016 - Elsevier
Lipids and proteins are the main components of cell membranes. It is becoming increasingly
clear that lipids, in addition to providing an environment for proteins to work in, are in many …

Converting the Amyloidogenic Islet Amyloid Polypeptide into a Potent Nonaggregating Peptide Ligand by Side Chain-to-Side Chain Macrocyclization

M Babych, ML Garelja, PT Nguyen… - Journal of the …, 2024 - ACS Publications
The islet amyloid polypeptide (IAPP), also known as amylin, is a hormone playing key
physiological roles. However, its aggregation and deposition in the pancreatic islets are …

Computer simulations of protein–membrane systems

J Loschwitz, OO Olubiyi, JS Hub, B Strodel… - Progress in molecular …, 2020 - Elsevier
The interactions between proteins and membranes play critical roles in signal transduction,
cell motility, and transport, and they are involved in many types of diseases. Molecular …

[HTML][HTML] Molecular mechanisms of membrane-associated amyloid aggregation: Computational perspective and challenges

O Press-Sandler, Y Miller - Biochimica et Biophysica Acta (BBA) …, 2018 - Elsevier
Amyloidogenic proteins are related to a variety of amyloid diseases, such as type 2 diabetes
(T2D), Alzheimer's disease (AD) and Parkinson's disease (PD). The amyloid proteins in …