Modelling the Dynamic Architecture of Biomaterials Using Continuum Mechanics

While computer simulations that model biomacromolecules at the quantum mechanical and atomistic levels are well established, mesoscale methods that access longer length scales (\( {\sim} 10 - 500\,{\text{nm}} \)) are less mature. Simulation techniques originally developed for materials modelling, such as dissipative particle dynamics, lattice Boltzmann and finite element analysis, have however recently been applied to biomolecules, and provide access to time and length-scale far greater than those accessible with quantum or atomistic simulations, with the caveat that there is a significant reduction in the level of detail in which structures are represented during the calculations. We provide an overview of these mesoscale methods, explaining the underlying physical principles and comment on their advantages and limitations, with an emphasis on their potential for biomolecular simulation.