This project is continuation of previous research supported by large scale SNIC allocations which deals with the development and use of advanced computer simulation methods having primary application area in biomolecular and nanomaterials modeling. The molecular simulations methodologies, based on the fundamental physical principles and theory, are essential for computer modeling to be predictive, moving us to the state when computer modeling and simulations can be used as a guide in the development of new compounds and materials with desirable properties and safe for the environment. The research are financed by the Swedish Research Council (Vetenskapsråted) and from the EU H2020 collaborative projects SmartNanoTox and NanoSolveIT.
Specific aims of the project are the following:
1) Improvement of the force field for atomistic simulations of lipid bilayers and for metal oxide surfaces in contact with biomolecules (lipids, proteins, sugars).
2) Development of methodology of the systematic multiscale modeling, linking simulations on different length- and time- scale.
3) Modeling of interaction of biomolecules (lipids, proteins) with nanoparticles for understanding molecular mechanisms of the biological effects of nanoparticles including their possible toxic action.
Addressing to all these problems requires extensive use of various computational chemistry software, including ab-initio computations, classical molecular dynamics; mesoscale (coarse-grained) dynamics, Monte-Carlo simulations, which need access to high performance computing resources in order to reach the scientific goals.