Electronic Structure Theory: Algorithms, Applications and Cheminformatics

电子结构理论：算法、应用和化学信息学

• 批准号: RGPIN-2016-04823
• 负责人: Poirier, Raymond
• 金额: $ 1.82万
• 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: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632361
• 关键词: Electronic; Structure; Theory; Algorithms; Applications

: No computational methodologies currently exist that can deal reliably with macromolecules or complex chemical process. 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. The research focuses broadly on the development of novel and innovative methods for preforming electronic structure calculations. The long-term goal is to develop reliable methodologies for dealing with very large molecules, such as proteins. The theories should also be simple enough to provide insight into the chemistry.

目前还没有一种计算方法能够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的例子。研究的重点是发展新的和创新的方法来进行电子结构计算。长期目标是开发可靠的方法来处理非常大的分子，如蛋白质。这些理论也应该足够简单，以提供对化学的深入了解。