Programme

P.77 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

Study of the dynamics of amyloid formation using a Go-like model

Trinh Xuan Hoang and Nhung T. T. Nguyen

Institute of Physics, Vietnam Academy of Science and Technology

Beta-amyloid peptides are implicated in Alzheimer’s disease by forming aggregates called amyloid fibrils. Here, we use a coarse-grained structure-based Go-like model to study amyloid fibril formation with molecular dynamics simulations. The model consists of Go-like potentials for both intra- and inter-chain contacts in a given fibril structure. We applied the model to the fibril of 40-residue A-beta(1-40) peptides whose structure has been experimentally determined and studied the thermodynamics and the kinetics of fibril formation for various system sizes. The simulations show that aggregation follows the standard nucleation-growth mechanism. It is indicated that for beta amyloid, nucleation starts with a cluster of 3 peptides and proto-fibrils are formed and grown to a certain size before they stack into a more mature fibril filament.

Presenter: Trinh Xuan Hoang