Multiscale Modelling of Molecular Processes for Biomedical and Nanotechnology Applications with MBN Explorer

Abstract

This chapter introduces MesoBioNano Explorer (MBN Explorer) (Solov’yov et al. J Comput Chem 33:2412–2439, (2012), [1]), a software package for the advanced multiscale simulations of complex molecular structure and dynamics and highlights some of its biomedical and nanotechnology applications. MBN Explorer has many unique features, a wide range of applications in Physics, Chemistry, Biology, Material Science, and in related Industries. It is suitable for classical molecular dynamics, Monte Carlo and relativistic dynamics simulations of a large range of molecular systems of different kind, such as nano- and biological systems, nanostructured materials, composite/hybrid materials, gases, liquids, solids and various interfaces, with the sizes ranging from atomic to mesoscopic. MBN Explorer can be exploited together with MBN Studio (Solov’yov et al. MBN Studio, (2015), [2]), a specially developed graphical user interface.