Computer-Guided Design for Molecular Recognition

分子识别的计算机引导设计

• 批准号: 0213457
• 负责人: Dale Drueckhammer
• 金额: $ 32.1万
• 依托单位: SUNY at Stony Brook
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-15 至 2005-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0213457&HistoricalAwards=false
• 关键词: Computer; Guided; Design; Molecular; Recognition

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.

Drueckhammer 教授建议使用 CAVEAT 软件开发一种基于计算机的分子识别通用设计方法。 CAVEAT 将首先用于识别结构，在该结构上以精确的相对方向定位官能团，以实现所需的分子识别。 在这项工作过程中，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 CAVEAT 开发人员的合作还将能够设计新的 CAVEAT 数据库，该数据库具有更容易合成的主机支架。有机和高分子化学项目通过该奖项支持纽约州立大学石溪分校化学系的 Dale G. Drueckhammer 博士的研究。 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 和金属离子结合的分子。 这项工作对于合理设计和合成各种传感设备也具有潜在的更广泛的影响。 在这项跨学科工作过程中接受培训的学生将学习计算化学和合成有机化学，从而获得制药和特种化学品行业所需的技能。