通过科学网关对胍锌配合物进行工作流程增强的构象分析。
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway.
作者信息
Herres-Pawlis Sonja, Birkenheuer Georg, Brinkmann André, Gesing Sandra, Grunzke Richard, Jäkel René, Kohlbacher Oliver, Krüger Jens, Dos Santos Vieira Ines
机构信息
Department Chemie, Ludwig-Maximilians-Universität München, München, Germany.
出版信息
Stud Health Technol Inform. 2012;175:142-51.
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.
新的科学网关MoSGrid（分子模拟网格）使用户能够大规模提交和处理分子模拟研究。以胍锌配合物的构象分析为例，该配合物是丙交酯开环聚合反应中的活性催化剂。这种大规模量子化学研究是通过工作流技术实现的。针对两种胍锌配合物，已生成了两倍的40种构象异构体。使用Gaussian03对其结构进行了优化，并在MoSGrid门户的量子化学组件中处理了能量。所有的元处理和后处理步骤均在该组件中执行。所有工作流功能均通过WS-PGRADE实现并提交给UNICORE。
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