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 …
The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems
F Sterpone, S Melchionna, P Tuffery… - Chemical Society …, 2014 - pubs.rsc.org
The OPEP coarse-grained protein model has been applied to a wide range of applications
since its first release 15 years ago. The model, which combines energetic and structural …
since its first release 15 years ago. The model, which combines energetic and structural …
Dynamics of an intrinsically disordered protein reveal metastable conformations that potentially seed aggregation
Amyloid fibril deposits of the intrinsically disordered hIAPP peptide are found in 95% of type
II diabetes patients, and the aggregation of this peptide is suggested to induce apoptotic cell …
II diabetes patients, and the aggregation of this peptide is suggested to induce apoptotic cell …
[HTML][HTML] IAPP in type II diabetes: Basic research on structure, molecular interactions, and disease mechanisms suggests potential intervention strategies
Islet amyloid polypeptide (aka IAPP, amylin) is a 37 amino acid hormone that has long been
associated with the progression of type II diabetes mellitus (TIIDM) disease. The endocrine …
associated with the progression of type II diabetes mellitus (TIIDM) disease. The endocrine …
Conformational ensemble of hIAPP dimer: insight into the molecular mechanism by which a green tea extract inhibits hIAPP aggregation
Small oligomers formed early along human islet amyloid polypeptide (hIAPP) aggregation is
responsible for the cell death in Type II diabetes. The epigallocatechin gallate (EGCG), a …
responsible for the cell death in Type II diabetes. The epigallocatechin gallate (EGCG), a …
Enhanced conformational sampling using replica exchange with collective-variable tempering
The computational study of conformational transitions in RNA and proteins with atomistic
molecular dynamics often requires suitable enhanced sampling techniques. We here …
molecular dynamics often requires suitable enhanced sampling techniques. We here …
Distinct Dimerization for Various Alloforms of the Amyloid-Beta Protein: Aβ1–40, Aβ1–42, and Aβ1–40(D23N)
The Amyloid-beta protein is related to Alzheimer's disease, and various experiments have
shown that oligomers as small as the dimer are cytotoxic. Two alloforms are mainly …
shown that oligomers as small as the dimer are cytotoxic. Two alloforms are mainly …
Molecular insights into the oligomerization dynamics and conformations of amyloidogenic and non-amyloidogenic amylin from discrete molecular dynamics …
The amyloid aggregation of human islet amyloid polypeptide (hIAPP) is associated with
pancreatic β-cell death in type 2 diabetes. The S20G substitution of hIAPP (hIAPP (S20G)) …
pancreatic β-cell death in type 2 diabetes. The S20G substitution of hIAPP (hIAPP (S20G)) …
Enhanced sampling and free energy calculations for protein simulations
Q Liao - Progress in molecular biology and translational …, 2020 - Elsevier
Molecular dynamics simulation is a powerful computational technique to study biomolecular
systems, which complements experiments by providing insights into the structural dynamics …
systems, which complements experiments by providing insights into the structural dynamics …
α-helical structures drive early stages of self-assembly of amyloidogenic amyloid polypeptide aggregate formation in membranes
The human islet amyloid polypeptide (hIAPP) is the primary component in the toxic islet
amyloid deposits in type-2 diabetes. hIAPP self-assembles to aggregates that permeabilize …
amyloid deposits in type-2 diabetes. hIAPP self-assembles to aggregates that permeabilize …