ACQUISITION OF VAX 11/780 COMPUTER

请拨经费购买一台VAX 11/780计算机， 化学系和生物化学系的教员。 主要 计算需求如下。 首先是数据的增强 我们的尼科莱360 MHz NMR的采集和处理能力。 的 360 NMR目前的税收很高，因为有一些主要的 用户. 由于核磁共振光谱是唯一最重要的结构工具 在这个部门的许多研究项目中， 这方面的能力将直接受益。 仪器 目前无法同时获取和处理数据;因此， 过多的时间涉及数据处理。 我们目前的制度 硬盘存储不足，极大地限制了2D的性能 NMR实验。 将360与VAX连接并使用软件 由锡拉丘兹大学的乔治利维博士开发的 目前的时间限制。 第二个需要是增强 有机学院的研究。 廖塔、帕德瓦、金匠博士的研究 和Liebeskind只是目前研究的一小部分， 由各自的团队进行调查。 他们参与了 用分子轨道和分子力学进行分子模拟 方法论 典型的研究涉及分子构象的问题， 过渡态模型，反应区域选择性和反应 立体选择性 这些研究的一个共同特点是 它们允许访问既可靠又不容易的数据 通过实验获得的。 这些研究的另一个共同特点是， 它们都需要大量的CPU时间。 目前，执行研究 在大学计算机系统上运行这种类型的程序是乏味的。 VAX 11780 系统可以解决这个问题，从而大大提高研究。 的 第三个需求是Warner博士的实时数据采集要求， 分析组。 华纳博士有很多快速扫描 主要受数据采集和处理限制的光谱仪 时间 例如，他的视频荧光计能够采集4096个数据， 作为多重激发函数的荧光强度点， 在不到一秒的时间内发射波长。 这种仪器 为化学动力学和分析研究提供了巨大的潜力 如果可以改善采集和处理时间的话。 领域 本提案中提出的研究是多样化的，所有研究都将得到加强 通过购买VAX计算机系统。

Funds are requested for the purchase of a VAX 11/780 computer to be used by faculty in the departments of chemistry and biochemistry. The major computing needs are as follows. The first is the enhancement of the data acquisition and processing capabilities of our Nicolet 360 MHz NMR. The 360 NMR is currently heavily taxed since there are a number of major users. Since NMR spectroscopy is the single most important structural tool of many research programs in this department, any enhancements of capabilities in this area will be of direct benefit. The instrument currently cannot simultaneously acquire and process data; thus, an inordinate amount of time involves data processing. Our current system of hard disk storage is inadequate and greatly limits the performance of 2D NMR experiments. Interfacing the 360 to the VAX and using software developed by Dr. George Levy at Syracuse University should alleviate most of these current time limitations. The second need is the enhancement of research by organic faculty. The studies of Drs. Liotta, Padwa, Goldsmith and Liebeskind are only a small portion of the research currently being investigated by respective groups. They are involved in various aspects of molecular modeling using both molecular orbital and molecular mechanics methodology. Typical studies involve questions of molecular conformations, transition state modeling, reaction regioselectivity and reaction stereoselectivity. One of the common features of each of these studies is they permit access to data which is both reliable and also not easily obtained experimentally. The other common feature of these studies is that they all require large amounts of CPU time. At present, performing studies of this type on the University Computer System is tedious. A VAX 11780 system could solve this problem and thus greatly enhance research. The third need is the real-time data acquisition requirements of Dr. Warner in the analytical group. Dr. Warner has a number of rapid scanning spectrometers that are primarily limited by data acquisition and processing time. For example, his video fluorometer is capable of acquiring 4096 data points of fluorescence intensity as a function of multiple excitation and emission wavelengths in less than one second. Such instrumentation provides tremendous potential for chemical kinetics and analytical studies if the acquisition and processing times could be improved. The areas of research presented in this proposal are diverse and all will be enhanced through the purchase of the VAX computer system.