Advanced Computer Simulations of Biomolecular Systems

Project leader

Funding source

Swedish Research Council - Vetenskapsrådet (VR)

Project Details

Start date: 01/01/2011
End date: 31/12/2013
Funding: 2400000 SEK


The general objective of this research project is development of new computer simulation methods and techniques having primary application area in modeling of biologically relevant molecular systems, such as lipid membranes and DNA-nucleosome complexes. The following research are planned: Improvement of molecular models used in simulations of lipid bilayers; development of methodology of multiscale modeling, in order to link simulations on different length- and time- scale; development of effective free energy computation algorithms applicable for larger molecules or molecules in inhomogeneous media; simulation studies of lipid bilayers composed of lipids with varying composition and degree of unsaturation and in presence of other membrane associated molecules; multiscale modeling of DNA folding in chromatin with the purpose to investigate factors governing this process relevant for DNA transcription and replication. The development of molecular modeling methods based on the fundamental physical principles will make simulations capable to provide realistic, very detailed three-dimensional time-resolved picture of the molecular motion, where the whole sequence of events, and the role of each component can be tracked. This will make computer modeling a perfect tool to address the challenging problem of biomolecular science: to reveal the fundamental mechanisms and function of individual biomolecules as well as their interaction.

Last updated on 2017-31-03 at 12:55