Something on GROMACS and performance
Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
Elucidating Axonal Injuries Through Molecular Modelling of Myelin Sheaths and Nodes of Ranvier
Elucidating Axonal Injuries Through Molecular Modelling of Myelin Sheaths and Nodes of Ranvier : Saeedimasine M, Montanino A, Kleiven S and Villa A Front. Mol. Biosci., 23 June 2021 https://doi.org/10.3389/fmolb.2021.669897 Around half of the traumatic brain injuries are thought to be axonal damage. Disruption of the cellular membranes, or alternatively cytoskeletal damage has been suggested as possible injury trigger. Here, we have used molecular models to have a better insight on the structural and mechanical properties of axon sub-cellular components. We modelled myelin sheath and node of Ranvier as lipid bilayers at a coarse grained level. Topology and coordinate files for myelin model are deposited in https://github.com/alevil-gmx/myelin_model . Molecular dynamics simulations were performed to characterize the myelin and node-of-Ranvier bilayers at equilibrium and under deformation and compared to previous axolemma simulations. We found that the myelin bilayer has a sli
