Advanced computer simulation methods for theoretical description of molecular systems


Project leader


Funding source

Swedish Research Council - Vetenskapsrådet (VR)


Project Details

Start date: 01/01/2008
End date: 31/12/2010
Funding: 1620000 SEK


Description

The general objective of this research project is development of new computer simulation methods and techniques, which are of interest for chemists, biochemists and biophysicists, as well as application of the developed methods to actual problems of the molecular science. A special emphasis will be given to improvement of predictability of computer simulations, a process within which more and more simulation details and model parameters will be defined from the fundamental physical theory. More specifically, the interest will be focused on the following problems: 1) The theory and methodology to describe interacting quantum particles from the solely principles of quantum mechanics and quantum statistics using the path integral Monte Carlo / molecular dynamics and related approaches. 2) Development of methodology of the multiscale modeling, in order to link simulations on different length- and time- scale. 3) Application of the multiscale modeling methodology to a) improve atomistic interaction potentials on the basis of high-level ab-initio computations and b) building of effective interaction potentials for coarse-grained models of macromolecules from the results of atomistic simulations. 4) Application of the developed simulations methods to study behavior of a number of biologically relevant molecular systems: a) lipid membrane bilayers and b) nucleosome organization of DNA

Last updated on 2017-24-03 at 12:33