Time is the hero of the plot and investigation of time dependent behavior is a special feature provided by molecular dynamics simulation. It has become an essential tool in various scientific disciplines such as chemistry, bioinformatics and pharmacology. Dynamics is concerned with molecular motion and lies under the umbrella of computational chemistry. Computational chemistry is a rapidly emerging area, combining theoretical models with computers to investigate a variety of chemical and biochemical phenomena. This book will be a unique resource both for students and researchers. By rendering chemistry and biology to conclusion, this book should appeal not only to chemists, but also to physicists, computational biologists and bioinformaticians. The first five chapters supply the necessary background in computer simulations and basics of quantum mechanics with a recipe of developing analytical tools. Rest is detailed description of results analyzed by applying hybrid quantum simulation and MD simulation of biomolecules. Prof. Bernd Michael Rode and Dr. Thomas Hofer are faculty at the University of Innsbruck, Austria