We aim to establish a theoretical framework to study different categories of proteins ranging from structurally ordered to intrinsically disordered proteins, evaluating in each case the solvation free energy. The aim is to increase the accuracy of the atomistic simulations since they are extremely sensitive to interactions with water. Protein-protein interactions are also fundamental to understand aggregation and how nanomaterials affect aggregation. Second, we will study the self-assembly of red-blood-cells due to entropic and enthalpic effects using coarse-grained models. Our goal is to design experiments to determine the underlying mechanism. Finally, we plan to develop and test a novel propulsion mechanism to direct the motion of nanoparticles in aqueous media. We intend to demonstrate its feasibility using atomistic simulations and relate this phenomenon to recent experiments on supramolecular transport under visible light.
