Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer Introduction to computer simulations in modern science Theoretical approaches for multiscale computer simulations Atomic clusters and nanoparticles Biomolecular systems Nanostructured materials Composite materials and hybrid molecular systems Crystals liquids gases Thermo mechanical properties of materials and related phenomena Dynamical molecular processes and related phenomena Multiscale phenomena Emerging Technologies Future outlook. This book introduces readers to MesoBioNano (MBN) Explorer – a multi purpose software package designed to model molecular systems at various levels of size and complexity. In addition it presents a specially designed multi task toolkit and interface – the MBN Studio – which enables the set up of input files controls the simulations and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science and guides readers through its applications in numerous areas of research in bio and chemical physics and material science – ranging from the nano to the meso scale. MBN Explorer is particularly suited to computing the system’s energy to optimizing molecular structure and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can e.g. be configured to select any subset of a molecular system as rigid fragments whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular liquid crystalline gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality the computational efficiency of MBN Explorer is comparable to that of other more specialized software packages making it a viable multi purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles biomolecular systems nanostructured materials composite materials and hybrid systems crystals liquids and gases as well as in providing modeling support for novel and emerging technologies. Last but not least with the release of the 3rd edition of MBN Explorer in spring 2017 a free trial version will be available from the MBN Research Center website (mbnresearch.com).