Computer-Guided Design for Molecular Recognition

德鲁克哈默教授建议开发一种通用的基于计算机的分子识别设计方法，使用软件CAVERATE。注意事项将首先用于确定结构，以便在其上以精确的相对取向定位官能团以获得所需的分子识别。在这项工作中，将设计和制备唾液酸受体、用于DNA识别的PNA模拟物以及锌和铜离子受体。与备注开发人员的合作还将使新的备注数据库的设计成为可能，这些数据库具有更容易合成的主机脚手架。通过这一奖项，有机和高分子化学项目支持纽约州立大学石溪分校化学系的Dale G.Drueckhammer博士的研究。德鲁克哈默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、识别DNA和结合金属离子的分子。这项工作在能够合理设计和合成各种传感设备方面也具有潜在的更广泛的影响。在这一跨学科工作过程中接受培训的学生将学习计算有机化学和合成有机化学，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.