Continuum mechanical parameterisation of cytoplasmic dynein from atomistic simulation

Cytoplasmic dynein is responsible for intra-cellular transport in eukaryotic cells. Using Fluctuating Finite Element Analysis (FFEA), a novel algorithm that represents proteins as continuum viscoelastic solids subject to thermal noise, we are building computational tools study the mechanics of these molecular machines. Here present methodology obtaining material parameters required represent flexibility cytoplasmic within FFEA from atomistic dynamics (MD) simulations, and show this representation sufficient capture principal dynamic properties motor.