  The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex
workflow management and integration of distributed computing resources (like
clusters, service grids, desktop grids, clouds) is presented. It is created on
the basis of WS-PGRADE and gUSE technologies, where WS-PGRADE is designed for
science workflow operation and gUSE - for smooth integration of available
resources for parallel and distributed computing in various heterogeneous
distributed computing infrastructures (DCI). The typical scientific workflow
with possible scenarios of its preparation and usage is considered. Several
typical science applications (scientific workflows) are considered for
molecular dynamics (MD) simulations of complex behavior of various
nanostructures (nanoindentation of graphene layers, defect system relaxation in
metal nanocrystals, thermal stability of boron nitride nanotubes, etc.). The
advantages and drawbacks of the solution are shortly analyzed in the context of
its practical applications for MD simulations in materials science, physics and
nanotechnologies with available heterogeneous DCIs.
