Applications of molecular modeling and Voronoi-Delaunay structure analysis in chemical physics

Written by Alexej Anikejenko

Methods of molecular modeling in physics, chemistry and biology nowadays produce large sets of atomic coordinates. Tools of computational geometry such as Voronoi diagrams and Delaunay triangulations proved to be very useful for extraction of valuable structural information from this kind of data. Examples presented in this lecture include structure analysis of hard-sphere packings as well as molecular dynamics simulations of various aqueous solutions.

Talk slides can be downloaded here.