Optimizing a Chemically-Fueled Molecular Motor

Synthetic chemists routinely design molecular structures based on simple heuristics. They tune steric repulsion or intermolecular attractions in order to coax molecules to prefer favored equilibrium structures. More formally, these designs can be viewed as the optimization of equilibrium free energies. The situation is far more complicated when the molecules are designed to achieve a dynamic rather than structural goal. By working with a recently introduced particle-based toy model for a molecular motor [arXiv:2102.06298], we have sought to engineer attractions and repulsions between particles so as to induce a chemically-driven current. We will discuss strategies for that dynamical optimization.