Speaker
Description
This study delves into the molecular dynamics that underpin critical biological processes in neurodegeneration. We use molecular dynamics simulations to investigate the interactions of Abeta42 monomers with fibrillar surfaces, a pivotal factor in Alzheimer's disease progression. Employing coarse-grained simulations, we focus on the diffusion behaviors of freely diffusing Abeta42 monomers across various fibril surfaces, considering their structural orientations—parallel and perpendicular. Our results reveal significant correlations between the monomers' diffusion coefficients and their orientations on these surfaces. Notably, differences in diffusion coefficients between N-terminal and C-terminal surfaces highlight the impact of surface roughness on monomer dynamics. The computational study offers crucial insights into molecular interactions that could inform future therapeutic strategies and deepen our understanding of neurodegeneration.
