Title:	Advanced Computer Simulations Methods for Biomolecular and Material Modeling
DNr:	SNIC 2015/10-9
Project Type:	SNIC Large Compute
Principal Investigator:	Alexander Lyubartsev <alexander.lyubartsev@mmk.su.se>
Affiliation:	Stockholms universitet
Duration:	2015-07-01 – 2016-07-01
Classification:	10407 10402 10403
Homepage:	http://www.su.se/profiles/lyuba-1.187330
Keywords:

Abstract

The general objective of this research project is development of new computer simulation methods and techniques having primary application area in biomolecular and nanomaterials modeling. The new methodologies, based on the fundamental physical principles and theory, will enhance the predictive character of computer simulations moving us to the state when computer modeling will 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 (Vetenskapsråted) and from EU FP7 collaborative project. Specific aims of the project are following: 1) Improvement of the force field for atomistic simulations of lipid bilayers, biomembrane-associated molecules as well as biomolecules in contact with inorganic surfaces 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 in order to improve description of rare events 4) Modeling of interaction of nanoparticles with biological matter for prediction of potential toxicity effects. . Addressing to all these problems requires extensive use of various computational chemistry software, including ab-initio computations, classical molecular dynamics; mesoscale dynamics, and Monte-Carlo simulations, as well as access to high performance computing resources.