title: Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway.
abstract: The new science gateway MoSGrid (Molecular Simulation Grid) enables users to submit and process molecular simulation studies on a large scale. A conformational analysis of guanidine zinc complexes, which are active catalysts in the ring-opening polymerization of lactide, is presented as an example. Such a large-scale quantum chemical study is enabled by workflow technologies. Two times 40 conformers have been generated, for two guanidine zinc complexes. Their structures were optimized using Gaussian03 and the energies processed within the quantum chemistry portlet of the MoSGrid portal. All meta- and post-processing steps have been performed in this portlet. All workflow features are implemented via WS-PGRADE and submitted to UNICORE.
authors.affiliation: Department Chemie, Ludwig-Maximilians-Universität München, München, Germany. sonja.herres-pawlis@cup.uni-muenchen.de
authors.forename: Sonja
authors.initials: S
authors.lastname: Herres-Pawlis
authors.forename: Georg
authors.initials: G
authors.lastname: Birkenheuer
authors.forename: André
authors.initials: A
authors.lastname: Brinkmann
authors.forename: Sandra
authors.initials: S
authors.lastname: Gesing
authors.forename: Richard
authors.initials: R
authors.lastname: Grunzke
authors.forename: René
authors.initials: R
authors.lastname: Jäkel
authors.forename: Oliver
authors.initials: O
authors.lastname: Kohlbacher
authors.forename: Jens
authors.initials: J
authors.lastname: Krüger
authors.forename: Ines
authors.initials: I
authors.lastname: Dos Santos Vieira
mesh_terms: D003198:Computer Simulation; D019791:Guanidine / Q000737:chemistry*; D006302:Health Services Research / Q000379:methods; D033181:Information Dissemination / Q000379:methods; D016247:Information Storage and Retrieval / Q000379:methods*; D020407:Internet; D008958:Models, Molecular; D008968:Molecular Conformation; D012586:Science; D014584:User-Computer Interface; D057188:Workflow; D015032:Zinc / Q000737:chemistry*
chemical_list: D015032:Zinc; D019791:Guanidine