Title:	Advanced Computer Simulations Methods for Biomolecular and Soft Matter Modeling
DNr:	SNIC 2014/8-6
Project Type:	SNIC Large Compute
Principal Investigator:	Alexander Lyubartsev <alexander.lyubartsev@mmk.su.se>
Affiliation:	Stockholms universitet
Duration:	2014-07-01 – 2015-07-01
Classification:	10407 10402 10603
Homepage:	http://www.mmk.su.se/~sasha/research.html
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 specific aims of the project are the following: 1) Improvement of the force field for atomistic simulations of lipid bilayers and biomembrane-associated molecules 2) Development of methodology of the multiscale modeling, in order to link simulations on different length- and time- scale. 3) Modeling of interaction of nanoparticles with biological matter for prediction of potential toxicity effects. 4) Multiscale modeling of DNA folding in chromatin with the purpose to investigate the role of electrostatic interactions as well as other factors in nucleosome-nucleosome interactions