Computer aided molecular design with applications to human health and disease

计算机辅助分子设计在人类健康和疾病中的应用

• 批准号: 386479-2011
• 负责人: Pearson, Jason
• 金额: $ 2.04万
• 依托单位: University of Prince Edward Island
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2013
• 资助国家: 加拿大
• 起止时间: 2013-01-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=528901
• 关键词: Computer; aided; molecular; design; applications

At the heart of developments in the chemical sciences is a fundamental understanding of processes and materials at a molecular level, and with rapid advances in computational power and algorithms, computational chemistry has become a viable and often essential tool to probe that level of detail. Computational chemistry relates to the application of computers to the solution of problems of chemical significance. In many instances important information about chemical species in a reaction is inaccessible via traditional experimental techniques and thus computer-based models remain as the only option for investigation.

化学科学发展的核心是在分子水平上对过程和材料的基本理解，随着计算能力和算法的快速进步，计算化学已成为探索这种细节水平的可行且通常必不可少的工具。 计算化学涉及计算机应用来解决具有化学意义的问题。 在许多情况下，通过传统的实验技术无法获得有关反应中化学物质的重要信息，因此基于计算机的模型仍然是研究的唯一选择。