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- (400an) Unravelling Nucleation in Ferritin Nanocages from Atomistic Molecular Dynamics Simulations
2025 AIChE Annual Meeting
(400an) Unravelling Nucleation in Ferritin Nanocages from Atomistic Molecular Dynamics Simulations
Authors
Matteo Paloni - Presenter, French Institute of Health and Medical Research
Johanna Galloway, University of Leeds
Aaron Finney, UCL
Fiona Meldrum, University of Leeds
Matteo Salvalaglio, University College London
Ferritin nanocages are large protein complexes formed by 24 subunits that assemble into a nanoreactor with an 8nm lumen. They store iron ions in a bioavailable form as ferrihydrite, a ferric oxyhydroxide within the cavity. Ferritin nanocages are formed by two types of subunits, namely H- and L-chain ferritins, which are characterized by a different ability to form nuclei of ferrihydrite and grow mineral structures [1]. The different role of the two types of chains in the nucleation and growth of the minerals is not yet completely understood. In particular, the confinement of the ferritin cages and charges on the surface of the lumen templates and stabilize ferrihydrite for iron storage.
Molecular dynamics (MD) simulations are a powerful tool to characterize with atomistic detail the formation and growth of minerals inside the ferritin lumen. We performed unbiased microsecond-long atomistic MD simulations in presence of sodium chloride to investigate the transport properties of ions across the protein and their implications on the nucleation and growth mechanisms. These simulations also provide a first insight into the properties of the sites that promote nucleation of minerals inside the cavity which are used to rationalize experimental observations on the location of formation of the minerals and the differences between subunit types.
Molecular dynamics (MD) simulations are a powerful tool to characterize with atomistic detail the formation and growth of minerals inside the ferritin lumen. We performed unbiased microsecond-long atomistic MD simulations in presence of sodium chloride to investigate the transport properties of ions across the protein and their implications on the nucleation and growth mechanisms. These simulations also provide a first insight into the properties of the sites that promote nucleation of minerals inside the cavity which are used to rationalize experimental observations on the location of formation of the minerals and the differences between subunit types.
[1] A. Lewin, G. Moore, N. Le Brun, Dalton Trans., issue 22 (2005)3597 (2005)