CUMC: BIOINFORMATICS CORE

本子项目是利用由NIH/NCRR资助的中心赠款提供的资源的众多研究子项目之一。子项目和研究者（PI）可能已经从另一个NIH来源获得了主要资金，因此可以在其他CRISP条目中表示。列出的机构是中心的，不一定是研究者的机构。结构生物信息学设施，作为生命科学内布拉斯加州信息中心的一部分，在生物医学科学系继续为教师和学生服务。除了维护的短暂停机时间外，计算机集群已经启动并运行，该设施被广泛用于使用量子化学计算和分子动力学模拟进行肽的结构表征。在这一年中，我们购买了额外的捷豹5.5许可证（我们现在总共有58个许可证），并且该软件包被BRIN的学生Nicholas Palermo广泛使用。在他的研究中，他首次通过量子化学计算展示了芳香侧链和肽主链之间的相互作用。他的研究结果有助于理解蛋白质的功能，并在第7届世界理论导向化学家协会大会上发表。建立了一个小型集群，其中有6台双2.2 GHz AMD Opteron计算机通过Myrinet和千兆交换机箱连接，并安装了Gaussian03， NWChem 4.5, Gromacs 3.2软件包，以扩大设施的计算能力。2005年1月，Jozsef Csontos博士被聘用。他的主要职责是维护集群，支持研究人员和参与研究活动。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The Structural Bioinformatics Facility, as part of the Nebraska Informatics Center for the Life Sciences, at the Department of Biomedical Sciences continued to serve faculties and students. The computer clusters, with exceptions for short downtimes for maintenances, are up and running and the Facility is intensively used for structural characterization of peptides using quantum chemical calculations and molecular dynamics simulations. During the year additional Jaguar 5.5 licenses were purchased (we now have a total of 58 licenses) and the package was extensively used by the BRIN student Nicholas Palermo. During his research, he showed for the first time, interactions between aromatic side chains and the peptide backbone by quantum chemical calculations. His results help to understand how proteins function and these results were presented at the 7th Congress of World Association of Theoretically Oriented Chemists. A small cluster, with 6 dual 2.2 GHz AMD Opteron computers connected through a Myrinet and gigabit switch boxes, was setup and Gaussian03, NWChem 4.5, Gromacs 3.2 packages were installed to widen computational capabilities in the facility. In January 2005, Jozsef Csontos, Ph.D. was hired. His major duties are to maintain the clusters, support researchers and participate in research activities.