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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer (Hardcover, 1st ed. 2017)
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Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer (Hardcover, 1st ed. 2017)
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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 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).
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