COMPUTER MOLECULAR MODELING AND DATA PROCESSING

基于计算机的方法在以下方面变得越来越重要 化学导向中的结构测定和分析 合成，并在药物相关分子的合理设计。 结合现代快速微型计算机的计算能力 全尺寸图形显示技术极大地方便了 方法在复杂生物系统中的应用。我们是 提议建立一个设施，以支持 范围广泛的项目，涵盖小型有机食品的研究 分子、多肽、蛋白质和寡核苷酸及其 互动。这些研究应该有助于更好地理解 结构-功能关系、酶机制和药物 设计。这起案件中的跨学科调查组 该计划带来了理论和计算方面的专业知识 方法、实验技术，特别是核磁 共振、构象分析、生物化学和合成 对这一努力产生化学反应。

Computer based methods have become increasingly important in structure determination and analysis, in directing chemical synthesis, and in the rational design of drug related molecules. Coupling the computational power of modern fast microcomputers with full scale graphics display technology greatly facilitates the application of the methods to complex biological systems. We are proposing to set up a facility that would support the needs of a broad range of projects covering studies of small organic molecules, peptides, proteins, and oligonucleotides, and their interactions. These studies should lead to greater understanding of structure-function relationships, enzyme mechanisms, and drug design. The group of interdisciplinary investigators in this program brings expertise in theoretical and computational methods, experimental techniques, particularly nuclear magnetic resonance, conformational analysis, biochemistry and synthetic chemistry to this effort.