Abstract

In the last 20 years, computational chemistry has become a very important research methodology in all areas of nanoscience. Computer simulations are powerful nano-scopes that can to reveal details of molecular processes on lengths of space and time unreachable to experimental observations. Along clarifying the physicochemical properties of single molecules or systems, they provide insights for helping designing and manufacturing of new nanomaterials and nanodevices. Among the various computational methods, Molecular Dynamics simulation is a powerful approach to analyze both structural and dynamic properties ones at a different scale of time and space. This chapter aims to provide a general and concise introduction to the MD simulations of molecular systems by showing some example of applications to the study of biological macromolecules and nanomaterials.