Authors:
- Authored by the package developers
- Contains numerous detailed case-studies
- Contains extensive software tutorial
- Includes supplementary material: sn.pub/extras
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Table of contents (11 chapters)
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Front Matter
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Back Matter
About this book
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 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 broadvariety 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).
Authors and Affiliations
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Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark
Ilia A. Solov’yov
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MBN Research Center gGmbH, Frankfurt, Germany
Andrey V. Korol, Andrey V. Solov’yov
Bibliographic Information
Book Title: Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer
Authors: Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
DOI: https://doi.org/10.1007/978-3-319-56087-8
Publisher: Springer Cham
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer International Publishing AG 2017
Hardcover ISBN: 978-3-319-56085-4Published: 24 May 2017
Softcover ISBN: 978-3-319-85822-7Published: 29 July 2018
eBook ISBN: 978-3-319-56087-8Published: 16 May 2017
Edition Number: 1
Number of Pages: XV, 451
Number of Illustrations: 7 b/w illustrations, 202 illustrations in colour
Topics: Numerical and Computational Physics, Simulation, Theoretical and Computational Chemistry, Atomic, Molecular, Optical and Plasma Physics, Biological and Medical Physics, Biophysics, Simulation and Modeling, Magnetism, Magnetic Materials