Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Ilia A. Solov'yov, Andrei V. Korol, Andrey V. Solov'yov
Springer
2017

Springer International Publishing

abstract
This book introduces readers to MesoBioNano (MBN) Explorer - a multi-purpose software packagedesigned 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~ulations, 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 mesoscale.

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\øf 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)
isbn
978-3-319-56087-8