Introduction to Computational Meso-Bio-Nano (MBN) Science and MBN Explorer

Abstract

This chapter presents an introduction to the Meso-Bio-Nano Science—a novel field of interdisciplinary research. It introduces the major ideas, focuses and goals of Meso-Bio-Nano Science, objects and systems of study, and explains how they are linked to a wide range of applications in Physics, Chemistry, Biology, Material Science, and related industries. The chapter gives a short overview of the major computational approaches exploited in the field. Significant part of the chapter is devoted to MesoBioNano Explorer (MBN Explorer)—a multi-purpose software package for advanced multiscale simulations of complex molecular structure and dynamics. The chapter presents the unique positions of MBN Explorer in the field of MesoBioNano Science, based on the capabilities of the software package to simulate efficiently structure and dynamics of a broad range of very different complex molecular systems with the sizes ranging from the atomic up to the mesoscopic scales. The chapter introduces the main features of MBN Explorer and the areas of its application. The chapter introduces also MBN Studio—a special multi-task toolkit for MBN Explorer, which enables construction of input files, simple start of simulations with MBN Explorer, as well as visualisation and analysis of the results obtained.