Large Scale Simulations in Biomolecular and Nanomaterial Science

SNIC 2017/11-22


SNAC Large

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



The general objective of this research project is 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 the 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. Specific aims of the project are following: 1) Improvement of the force field for atomistic simulations of lipid bilayers and for inorganic 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) Development of advanced sampling methods to enable modeling in cases when standard techniques require too long time to reach equilibrium 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.