The Resource Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer, by Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov, (electronic resource)

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer, by Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov, (electronic resource)

Label
Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer
Title
Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer
Statement of responsibility
by Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov
Creator
Contributor
Author
Provider
Subject
Language
eng
Summary
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)
http://library.link/vocab/creatorName
Solov’yov, Ilia A
Image bit depth
0
LC call number
QC1-999
Literary form
non fiction
http://library.link/vocab/relatedWorkOrContributorName
  • Korol, Andrey V.
  • Solov’yov, Andrey V.
  • SpringerLink
http://library.link/vocab/subjectName
  • Physics
  • Chemistry, Physical and theoretical
  • Computer simulation
  • Atoms
  • Magnetism
  • Magnetic materials
  • Physics
  • 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
Label
Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer, by Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov, (electronic resource)
Instantiates
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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
Dimensions
unknown
Extent
XV, 451 p. 209 illus., 202 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783319560878
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-319-56087-8
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-319-56087-8
Label
Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer, by Ilia A. Solov’yov, Andrey V. Korol, Andrey V. Solov’yov, (electronic resource)
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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
Dimensions
unknown
Extent
XV, 451 p. 209 illus., 202 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783319560878
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-319-56087-8
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-319-56087-8

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