The formation of amyloid fibrils is a general class of protein self-assembly behaviour, which
is associated with both functional biology and the development of a number of disorders …

Highlights•Coarse-grained models are reduced representations of all-atom models that aim
to retain the essential molecular aspects for the system of interest.•Coarse-grained …

Protein aggregation involves the self-assembly of normally soluble proteins into large
supramolecular assemblies. The typical end product of aggregation is the amyloid fibril, an …

The prediction of mechanical and dynamical properties of proteins is an important frontier,
especially given the greater availability of proteins structures. Here we report a series of …

This Perspective highlights recent computational approaches to protein aggregation, from
coarse-grained models to atomistic simulations, using the islet amyloid polypeptide (IAPP) …

Water is a valuable natural resource, which plays a crucial role in ecological survival as well
as economic progress. However, the water quality has deteriorated in recent years as a …

Natural vibrational frequencies of proteins help to correlate functional shifts with sequence
or geometric variations that lead to negligible changes in protein structures, such as point …

Amyloid β (Aβ) aggregates, which are a hallmark for neurodegenerative disease, are formed
through a self-assembly process such as aggregation of Aβ peptide chains. This …

Graphene has received significant attention due to its excellent mechanical properties,
which has resulted in the emergence of graphene-based nano-electro-mechanical system …

Amyloid fibrils have recently received attention due to their remarkable mechanical
properties, which are highly correlated with their biological functions. We have studied the …