Large scale simulations in biomolecular and materials science

NAISS 2023/1-48


NAISS 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 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 materials 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 (Vetenskapsr├ąted) , EU H2020 collaborative project NanoSolveIT, and Knut and Alice Wallenbergs foundation. Specific aims of the project are the following: 1) Development of interface force fields for modeling of metal oxides in contact with aqueous media and biomolecules. 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. 4) Modeling of drug-like molecules crystallization into different polymorphic forms 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.