A discrete-to-continuum model of protein complexes.

On the basis of a tensor representation of protein shape, obtained by an affine decomposition of residue velocity, we show how to identify actions at continuum scale for both single proteins and their complexes in terms of power equivalence. The approach constructs and justifies a continuum modeling of protein complexes, which avoids a direct, atomistic-based, simulation of the whole complex, rather it focuses (in a statistical sense) on a single protein and its interactions with the neighbors. In the resulting setting we also prove the existence of equilibrium configurations (native states) under large strains.
(© 2022. The Author(s).)