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Molecular Dynamics Simulations (Hardcover)
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Molecular Dynamics Simulations (Hardcover)
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Molecular dynamics method is a numerical statistical mechanics
technique for integration of the equations of motion for a
many-particle system. The particle-particle interactions and the
energy are quantified using the potentials and parameter sets of
molecular-mechanics force fields. The resulting trajectories can
then be used to evaluate various time-dependent structural,
transport and thermodynamic properties of the system. In this book,
Molecular Dynamics Simulations, it is presented the
state-of-the-art in the field, from both a methodological and
application perspective. The book begins with a brief introduction
of the molecular dynamics simulations formalism. Important
definitions and terminology, used later in the book, have been
explained. For example, terms as integrators, SHAKE (or LINCS)
algorithm, periodical boundary conditions, cutoff, ensemble and
many others are considered in the introduction. Molecular dynamics
simulations are suitable for describing of systems with extensive
number of degrees of freedom such as the biologically relevant
targets. The next parts contain collection of articles, which
illustrate the computer experiments using molecular dynamics
simulations in the studies of synthetic and biological
macromolecules. The topics covered of this book include: molecular
dynamics simulations of biological membranes, proteins, polymers,
peptides, and nanotubes.
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