CUMC: BIOINFORMATICS CORE

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。结构生物信息学设施是内布拉斯加州生命科学信息学中心的一部分，位于生物医学科学系，继续为教职员工和学生提供服务。除了维护方面的短暂停机时间外，计算机集群已经启动并运行，该设备主要用于使用量子化学计算和分子动力学模拟来表征多肽的结构。在这一年里，我们购买了额外的捷豹5.5牌照(我们现在总共有58个牌照)，布林的学生尼古拉斯·巴勒莫广泛使用了这一套餐。在他的研究中，他首次通过量子化学计算展示了芳香族侧链和肽骨架之间的相互作用。他的研究结果有助于理解蛋白质的功能，这些研究结果已在第七届世界理论定向化学家协会大会上发表。建立了一个小型集群，由6台双2.2 GHz AMD Opteron计算机通过Myrinet和千兆位交换盒连接，并安装了Gaussian03、NWChem 4.5、Gromacs 3.2软件包，以扩大该设施的计算能力。2005年1月，Jozsef Csontos博士受聘。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.