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Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

  • Ilia A. Solov’yov
  • Andrey V. Korol
  • Andrey V. Solov’yov

Table of contents

  1. Front Matter
    Pages i-xv
  2. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 1-41
  3. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 43-95
  4. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 97-119
  5. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 121-170
  6. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 171-198
  7. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 199-254
  8. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 255-276
  9. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 277-321
  10. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 323-371
  11. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 373-402
  12. Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
    Pages 403-409
  13. Back Matter
    Pages 411-451

About this book

Introduction

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).

Keywords

Computational Molecular Science Computer Simulations for Nanomaterials MBN Explorer Case Studies MBN Explorer Tutorial MesoBioNano Explorer Modeling Molecular Systems Molecular Systems Modeling Multi-purpose Multi-scale Computational Physics Code

Authors and affiliations

  • Ilia A. Solov’yov
    • 1
  • Andrey V. Korol
    • 2
  • Andrey V. Solov’yov
    • 3
  1. 1.Department of Physics, Chemistry and PharmacyUniversity of Southern DenmarkOdenseDenmark
  2. 2.MBN Research Center gGmbHFrankfurtGermany
  3. 3.MBN Research Center gGmbHFrankfurtGermany

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-56087-8
  • Copyright Information Springer International Publishing AG 2017
  • Publisher Name Springer, Cham
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-319-56085-4
  • Online ISBN 978-3-319-56087-8
  • Buy this book on publisher's site