Theorical chemistry: Electronic structure theories, algorithms, applications and cheminformatics

理论化学：电子结构理论、算法、应用和化学信息学

• 批准号: 2543-2010
• 负责人: Poirier, Raymond
• 金额: $ 2.91万
• 依托单位: Memorial University of Newfoundland
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=507222
• 关键词: Theorical; chemistry; Electronic; structure; theories

No computational methodologies currently exist that can deal reliably with macromolecules or complex chemical processes. Rational drug-design, rational design of new materials, catalysis, reactions in solution, excited states of large molecules, surface chemistry, and protein folding are all examples of problems that are very challenging to computational chemists. In addition, being able to easily access chemical information is crucial to solving many chemical problems, both in academia and in industry.

目前还没有计算方法可以可靠地处理大分子或复杂的化学过程。合理的药物设计、新材料的合理设计、催化、溶液中的反应、大分子的激发态、表面化学和蛋白质折叠都是对计算化学家非常具有挑战性的问题。 此外，能够轻松获取化学信息对于解决学术界和工业界的许多化学问题至关重要。