Large scale simulations in biomolecular and materials science

NAISS 2024/1-26


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) and Knut and Alice Wallenbergs foundation. Specific aims of the project are the following: 1) Development of polarizable atomistic force fields for aqueous interfaces of metal oxides surfaces 2) Development of methodology of the systematic multiscale modeling based on machine learning - neural networks potentials 3) Modeling of peptides adsorption on TiO2 4) Modeling of solubility and crystallization of polymorphic drugs in different solvents. 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.