Pragmatic coarse-graining of proteins: models and applications
The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …
proteins with other molecules are often difficult to assess by experimental techniques …
[HTML][HTML] Flanking regions, amyloid cores, and polymorphism: the potential interplay underlying structural diversity
AA Bhopatkar, R Kayed - Journal of Biological Chemistry, 2023 - ASBMB
The β-sheet–rich amyloid core is the defining feature of protein aggregates associated with
neurodegenerative disorders. Recent investigations have revealed that there exist multiple …
neurodegenerative disorders. Recent investigations have revealed that there exist multiple …
Role of conformational dynamics in pathogenic protein aggregation
X Sun, HJ Dyson, PE Wright - Current opinion in chemical biology, 2023 - Elsevier
The accumulation of pathogenic protein oligomers and aggregates is associated with
several devastating amyloid diseases. As protein aggregation is a multi-step nucleation …
several devastating amyloid diseases. As protein aggregation is a multi-step nucleation …
Neural potentials of proteins extrapolate beyond training data
We evaluate neural network (NN) coarse-grained (CG) force fields compared to traditional
CG molecular mechanics force fields. We conclude that NN force fields are able to …
CG molecular mechanics force fields. We conclude that NN force fields are able to …
In silico investigation of the interaction between α-synuclein aggregates and organic supramolecular assemblies
α-synuclein (αSYN), and its tendancy to self-aggregate, plays an important role in the
development of Parkinson's disease (PD). αSYN aggregates are characterized by a stacking …
development of Parkinson's disease (PD). αSYN aggregates are characterized by a stacking …