Title:	Large scale simulations in biomolecular and materials science
DNr:	NAISS 2024/1-26
Project Type:	NAISS Large Compute
Principal Investigator:	Alexander Lyubartsev <alexander.lyubartsev@mmk.su.se>
Affiliation:	Stockholms universitet
Duration:	2024-07-01 – 2025-07-01
Classification:	10407 10402 10403
Homepage:	https://www.su.se/profiles/lyuba-1.187330
Keywords:

Abstract

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 (Vetenskapsråted) 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.