A fast and systematic method for the complete examination of molecule conformations
ConFlow is a fast and systematic tool for the complete examination of molecule conformations. The new algorithm is based on an expanding hypercube decomposition in an evolving grid in thermodynamically defined borders. The results of an analysis highlight not only several conformers of the given molecule - furthermore ConFlow identifies a decomposition of the position space into metastable conformations. This analysis opens new possibilities for an investigation of dynamical molecular behaviour.
Further information is available in the detailed project description.
2005 - 2006