Computer-Guided Design for Molecular Recognition

Drueckhammer教授建议使用CAVEAT软件开发一种通用的基于计算机的分子识别设计方法。 CAVEAT将首先用于识别结构，在该结构上以精确的相对取向定位官能团以用于所需的分子识别。 唾液酸受体，PNA模拟物的DNA识别，锌和铜离子受体将在这项工作的过程中设计和制备。 与CAVEAT开发人员的合作也将使新的CAVEAT数据库的设计具有更容易合成的主机支架。有了这个奖项，有机和高分子化学计划是支持博士戴尔G。位于斯托尼布鲁克的纽约州立大学化学系的Drueckhammer说。 Drueckhammer博士和他的学生将致力于开发基于计算机的方法来设计和合成小分子受体。 他们将设计和制备能够识别碳水化合物，DNA识别和金属离子结合的分子。 这项工作还具有潜在的更广泛的意义，能够合理地设计和合成各种传感设备。 在这个跨学科的工作过程中培训的学生将学习计算和合成有机化学，并因此获得制药和特种化学品行业所需的技能。

Professor Drueckhammer proposes to develop a general computer-based design method for molecular recognition using the software CAVEAT. CAVEAT will first be used to identify structures on which to position functional groups in a precise relative orientation for the desired molecular recognition. Sialic acid receptors, PNA mimics for DNA recognition, and zinc and copper ion receptors will be designed and prepared during the course of this work. A collaboration with the CAVEAT developer will also enable the design of new CAVEAT databases which have host scaffoldings which are more easily synthesized. With this award, the Organic and Macromolecular Chemistry Program is supporting the research of Dr. Dale G. Drueckhammer of the Department of Chemistry at the State University of New York in Stony Brook. Dr. Drueckhammer and his students will work on the development of computer based methods to design and synthesize small molecule receptors. They will be designing and preparing molecules capable of carbohydrate recognition, DNA recognition and metal ion binding. The work also has potential broader implications in being able to rationally design and synthesize a variety of sensing devices. Students trained during the course of this interdisciplinary work will be learning both computational and synthetic organic chemistry and, as such, gaining skills needed by the pharmaceutical and speciality chemicals industries.