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: 2011
• 资助国家: 加拿大
• 起止时间: 2011-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=485352
• 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对分子水平上过程和材料的基本理解，并且随着计算能力和算法的快速发展，计算化学已成为探测细节水平的可行且通常是必不可少的工具。 计算化学与计算机在化学意义问题的解决方案中的应用有关。 在许多情况下，关于反应中化学物种的重要信息是通过传统的实验技术无法访问的，因此基于计算机的模型仍然是研究的唯一选择。