{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,6,1]],"date-time":"2025-06-01T21:40:52Z","timestamp":1748814052046,"version":"3.37.3"},"reference-count":0,"publisher":"IOS Press","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012]]},"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3233\/978-1-61499-054-3-142","type":"book-chapter","created":{"date-parts":[[2025,2,22]],"date-time":"2025-02-22T23:19:26Z","timestamp":1740266366000},"source":"Crossref","is-referenced-by-count":1,"title":["Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway"],"prefix":"10.3233","author":[{"family":"Herres-Pawlis Sonja","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Birkenheuer Georg","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Brinkmann Andr&eacute;","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Gesing Sandra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Grunzke Richard","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"J&auml;kel Ren&eacute;","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Kohlbacher Oliver","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"Kr&uuml;ger Jens","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"family":"dos Santos Vieira Ines","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"7437","container-title":["Studies in Health Technology and Informatics","HealthGrid Applications and Technologies Meet Science Gateways for Life Sciences"],"original-title":[],"deposited":{"date-parts":[[2025,2,22]],"date-time":"2025-02-22T23:44:44Z","timestamp":1740267884000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.medra.org\/servlet\/aliasResolver?alias=iospressISSNISBN&issn=0926-9630&volume=175&spage=142"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012]]},"references-count":0,"URL":"https:\/\/doi.org\/10.3233\/978-1-61499-054-3-142","relation":{},"ISSN":["0926-9630"],"issn-type":[{"value":"0926-9630","type":"print"}],"subject":[],"published":{"date-parts":[[2012]]}}}