In brief, the research plan consists in performing modelling of life science problems that transcend scales both in length from atoms to cells and systems, and in time from femto-second, ultrafast dynamics to millisecond processes. Full dynamics from the atomic to the system scales are thus considered. We account for the facts that our basic quantum methods start out from first principles by building up the molecules from atomic nuclei and electrons and expressing the whole system in Schrödinger or Dirac equations. These complicated equations can only be solved after using a series of approximations based on the underlying physics and mathematics, which is accomplished either through ab initio or semi-empirical methods having different accuracy and computational efforts. The effects left out, that is temperature, pressure, environmental and entropy effects, are included in force-field based molecular dynamics simulations, giving possibilities to follow the evolution of the system in a dynamical time-dependent behaviour, while reducing atoms to classical particles. Such simulations can be currently used study systems with hundreds of thousands of atoms (enough to study, for instance large and complex biomolecular systems in water solution) over hundreds of nano seconds. The covering of spatial and temporal scales from atoms and electrons to coarse grain and cellular levels and furthermore to full dynamical systems, requires hierarchical multiscale techniques to couple different physical models together while using the essential information from the level treated in more details.
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