UND COMPUTATIONAL CHEMISTRY AND BIOLOGY CORE

该子项目是利用NIH/NCRR资助的中心赠款提供的资源的许多研究子项目之一。子项目和研究者（PI）可能从另一个NIH来源获得主要资金，因此可以在其他CRISP条目中表示。所列机构为中心，不一定是研究者所在机构。CCBN完成了其在北达科他州的生物医学研究服务的第二个全年。使用数据的统计数据是从UND网站的一台Silicon Graphics Origin 300服务器和六台SGI Fuel工作站收集的。尽管2004年CCBN的使用量有所减少，但使用量仍然很大;其中一部分原因可能是一些用户迁移到报告所述期间在联合国大学校园内建立的高性能计算集群（不是CCBN的一部分）。 UND工作流CPU最小服务器CPU最小工作流会话服务器会话2003 430，154 1，736，263 8，212 1，430 2004 598，355 1，267，540 7，349 664%变化39.1% -27.0% -10.5% -53.6% CCBN的一个高度优先目标是将其纳入UND的机构设施。这是通过将设备转换为UND计算研究中心使用的Linux平台实现的。两个SGI工作站被Linux盒子取代，Tripos和Alfreys分子建模软件的Linux版本已经成功测试。 该设施有两个主要用户，有2篇期刊文章报告引用BRIN，一年有10次介绍。在向全州的研究人员提供CCBN等资源方面取得的进展显示，PUI的两名INBRE调查人员将在他们的研究项目中利用该网络。此外，CCBN继续用于UND的物理化学实验室教学，2004年有18名学生入学。目前正在对CCBN进行更深入的评估，分析使用数据并计划与网络用户进行访谈，以更好地了解使用模式，需求和满意度。用户还将被要求在创建和实施支持网络的费用结构之前提供投入。

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 CCBN completed its second full year of service to biomedical research in North Dakota. Statistics on usage data are collected from one Silicon Graphics Origin 300 server and six SGI Fuel workstations at the UND site. The CCBN continues to be used heavily despite decreases in use for 2004; some of this might be attributable to the migration of some users to high performance computing clusters (not part of CCBN) which were established on the UND campus during the reporting period. UND Workstn CPU Min Server CPU Min Workstn Sessions Server Sess 2003 430,154 1,736,263 8,212 1,430 2004 598,355 1,267,540 7,349 664 %change 39.1% -27.0% -10.5% -53.6% A high priority objective for the CCBN is to be integrated into institutional facilities at UND. This is occurring through the conversion of equipment to a LINUX platform being utilized by the UND Center for Computational Research. Two SGI workstations were replaced by LINUX boxes and LINUX versions of Tripos and Accelrys molecular modeling software have been successfully tested. There are two primary users of the facility with 2 journal articles reported citing BRIN and 10 presentations for the year. Progress in providing resources such as the CCBN to researchers across the state is shown by the fact that two INBRE investigators at PUIs will be utilizing the network in their research projects. In addition, the CCBN continues to be used for physical chemistry laboratory instruction at UND where 18 students were enrolled in 2004. More in-depth evaluation of the CCBN is currently underway, analyzing usage data and planning interviews with users of the network to get a better understanding of usage patterns, needs and satisfaction. Users will also be asked to provide input prior to the creation and implementation of a fee structure to support the network.