IMPROVEMENTS FOR A VAX 11/780

这份来自化学系一组研究人员的建议 在圣地亚哥的加州大学， 基于11/780的计算机系统，用于进行NIH资助的研究。 的 所要求的设备将增加系统的能力，估计 百分之二百三十 本研究的主要目的是了解 通过详细探索生物分子的结构， 和他们的动态。 生物医学研究的主要领域包括：1） 酶和底物的X射线晶体学， 结构，并由此推断其生物学机制， （2）开发结构与结构之间的关系， 在合理药物设计中的作用; 3）分子力学计算， 肽的结构、动力学、能量和光谱特性， 溶液中的缩肽，并使用这些特性来设计 分子进行特定的生物学功能; 4）研究 生物分子，特别是多肽和蛋白质， 从膜孔中的离子转运到酶的作用 作用; 5）RNA和DNA分子的结构和动力学性质 在溶液中使用NMR技术;和6）蛋白质进化的研究 利用对过去事件的重建， 蛋白质库存。

This proposal from a group of investigators in the Department of Chemistry at the University of California, San Diego, is for improvements to a VAX 11/780 based computer system used to carry out research funded by NIH. The requested equipment will increase the capacity of the system an estimated 230%. The major objective of this research is to understand the functioning of biomolecules through detailed exploration of their structure and their dynamics. Major areas of biomedical research include 1) the X-ray crystallography of enzymes and substrates to derive three-dimensional structures and from this to deduce the mechanism of their biological activity; 2) the exploitation of the relationship between structure and function in rational drug design; 3) calculation by molecular mechanics of structural, dynamic, energetic, and spectral properties of peptides and depsipeptides in solution, and the use of these properties to design molecules to carry out specific biological functions; 4) the study of the dynamics by which biomolecules, particularly polypeptides and proteins, function in roles varying from ion transport in membrane pores to enzyme action; 5) the structural and dynamic properties of RNA and DNA molecules in solution using NMR techniques; and 6) the study of protein evolution using the reconstruction of past events which have led to the existing protein inventory.