We are studying second generation unidirectional molecular motors (MMs) and deep eutectic solvents (DESs) using coarse-grained molecular dynamics.

Most of the interesting applications of MMs involve large and complex biological systems, making all-atom level examination computationally too expensive. We are therefore focusing on parameterizing coarse-grained models of these motors and studying their interactions within various systems, such as membranes and vesicles, at a coarse-grained level.

Type III DESs are typically formed as a result of mixing Brønsted or Lewis acids with hydrogen bond acceptors. Within a correct molar ratio, they form an eutectic mixture, manifested by a significant depression in the freezing point, allowing them to remain liquid at room temperature. The possible combination of molecules that could potentially form a DES are unknowable, and computational methods are required. Group contribution methods, such as COSMO-RS, are used to predict the thermodynamic properties of potential new DESs, but lack the capability of predicting dynamics. We have endeavored to parameterize models for some of the most common type III DES components, and have demonstrated that our approach is capable of reproducing experimentally measured properties to a satisfactory degree.