Spotting the difference in the molecular dynamics of the biomolecules

Sakuraba, Shun; Kono, Hidetoshi

Upon analyzing molecular dynamics simulation, two or more simulation results are often compared - it is also the case with biomolecular simulations. Comparing the effect of the mutations, pressure change or ligand binding, is the common example of such cases, to name a few. In this presentation we will show that an existing method, called Linear Discriminant Analysis (LDA), is useful for comparing several simulations. Applications and the comparison to the existing methods will be presented.