Electronic: Method development for multiscale computations

By using multi-scale modeling one goes through several characteristic length and time scales in which different physical models of varying levels of theoretical sophistication are applied and tied together in such a way that information is passed between the levels. The nature of many materials and biological systems, with a rich variety of interactions and three-dimensional spatial structures, greatly challenges the applicability of these hierarchical methods. By combining quantum mechanics, necessary for the reactive part of the system and for the light-matter interaction, with molecular dynamics we account for time evolution, temperature, pressure, environmental and entropy effects for various macroscopic and mechanistic properties. This is necessary, for instance in modeling biological processes and reactions, to follow enzymatic electron and proton transfer reactions, and to design markers in cell membranes. Through SERC we aim to further develop 2-scale quantum mechanical molecular mechanical (QM/MM) and 3-scale QM/MM/continuum methods for 1st, 2ndand 3rdgeneration modeling, that is for total energy, structure/reactions and general properties. This will be carried out in tight collaboration with the Molecular Simulation community (Lindahl). Software structuring is carried out within the frames of the DALTON and GROMACS software projects. We are also collaborating with the Visualization community for protein visualization and haptics (VIC center and SU; Laaksonen, Lindahl).