[HTML][HTML] Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Protein ensembles: how does nature harness thermodynamic fluctuations for life? The diverse functional roles of conformational ensembles in the cell
All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …
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 …
Fundamentals of cross-seeding of amyloid proteins: an introduction
Misfolded protein aggregates formed by the same (homologous) or different
(heterologous/cross) sequences are the pathological hallmarks of many protein misfolding …
(heterologous/cross) sequences are the pathological hallmarks of many protein misfolding …
Control over multiple nano‐and secondary structures in peptide self‐assembly
Herein, we report the rich morphological and conformational versatility of a biologically
active peptide (PEP‐1), which follows diverse self‐assembly pathways to form up to six …
active peptide (PEP‐1), which follows diverse self‐assembly pathways to form up to six …
Replica exchange molecular dynamics: a practical application protocol with solutions to common problems and a peptide aggregation and self-assembly example
Protein aggregation is associated with many human diseases such as Alzheimer's disease
(AD), Parkinson's disease (PD), and type II diabetes (T2D). Understanding the molecular …
(AD), Parkinson's disease (PD), and type II diabetes (T2D). Understanding the molecular …
Insights into the atomistic mechanisms of phosphorylation in disrupting liquid–liquid phase separation and aggregation of the FUS low-complexity domain
Fused in sarcoma (FUS), a nuclear RNA binding protein, can not only undergo liquid–liquid
phase separation (LLPS) to form dynamic biomolecular condensates but also aggregate into …
phase separation (LLPS) to form dynamic biomolecular condensates but also aggregate into …
Role of aromatic amino acids in amyloid self-assembly
Amyloids are proteins of a cross-β structure found as deposits in several diseases and also
in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in …
in normal tissues (nails, spider net, silk). Aromatic amino acids are frequently found in …
Amyloid self‐assembly of hIAPP8‐20 via the accumulation of helical oligomers, α‐helix to β‐sheet transition, and formation of β‐barrel intermediates
The self‐assembly of human islet amyloid polypeptide (hIAPP) into β‐sheet‐rich nanofibrils
is associated with the pathogeny of type 2 diabetes. Soluble hIAPP is intrinsically disordered …
is associated with the pathogeny of type 2 diabetes. Soluble hIAPP is intrinsically disordered …
[HTML][HTML] 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 …