Abstract
The science gateway MoSGrid (Molecular Simulation Grid) is a valuable tool to submit and process molecular simulation studies on a large scale. An orbital analysis of oxo and peroxo dicopper complexes, which are bioinspired models of tyrosinase, is presented as a real-world chemical example. The orbital analysis is result of a quantum chemical workflow which has been employed on several tyrosinase model complexes as well as on simple {Cu2O2(NH3)x} cores (with x = 4,6). The structures were optimized using Gaussian09 and the orbitals visualized after production of formatted checkpoint files. All metaand post-processing steps have been performed in this portlet. All workflow features are implemented via WS-PGRADE and submitted to UNICORE. Keywords—Quantum chemistry, Workflows, Copper complexes, Service Grids, DCIs
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