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 …

Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Understanding how normally soluble peptides and proteins aggregate to form amyloid fibrils
is central to many areas of modern biomolecular science, ranging from the development of …

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 …

α-Synuclein (α-syn) is a 140 amino acid intrinsically disordered protein (IDP) and the
primary component of cytotoxic oligomers implicated in the etiology of Parkinson's disease …

The ability of biological molecules to replicate themselves is the foundation of life, requiring
a complex cellular machinery. However, a range of aberrant processes involve the self …

Brownian dynamics (BD) is a technique for carrying out computer simulations of physical
systems that are driven by thermal fluctuations. Biological systems at the macromolecular …

Biomolecular assembly is a key driving force in nearly all life processes, providing structure,
information storage, and communication within cells and at the whole organism level. These …

Molecular dynamics simulations play an essential role in understanding biomolecular
processes such as protein aggregation at temporal and spatial resolutions which are not …