Large Scale Simulations in Biomolecular and Nanomaterial Science

SNIC 2018/1-19


SNIC Large Compute

Principal Investigator:

Alexander Lyubartsev


Stockholms universitet

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10402: Physical Chemistry

Tertiary Classification:

10403: Materials Chemistry



This project 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 possessing desirable properties and safe for the environment. The research are financed by the Swedish Research Council (Vetenskapsr├ąted) and from the EU H2020 collaborative project SmartNanoTox. 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 multiscale modeling, in order to link simulations on different length- and time- scale. 3) Modeling of heterogeneous biomembranes with inclusions using advanced sampling methods 4) Modeling of interaction of nanoparticles with biological matter for understanding of molecular mechanisms of the biological effects of nanoparticles including their possible toxic action.