Computational Studies of the Properties and Reactions of Biomolecules

生物分子的性质和反应的计算研究

• 批准号: 9-2013
• 负责人: Boyd, Russell
• 金额: $ 5.03万
• 依托单位: Dalhousie University
• 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=520201
• 关键词: Computational; Studies; Properties; Reactions; Biomolecules

The primary objective of our research is to use contemporary computational chemistry methods to study the properties and reactions of biologically important molecules. We choose problems for which computational studies complement experimental studies and for which there is a significant probability that our investigations will yield new insight into fundamental processes. Our research frequently leads to new interpretations of experimental results and subsequently to the proposal of new mechanisms for molecular processes. A secondary objective is to continue to develop new methods for electronic structure calculations and the interpretation of quantum chemical calculations.

我们研究的主要目标是使用当代计算化学方法来研究生物重要分子的性质和反应。 我们选择的问题，计算研究补充实验研究，并有一个显着的概率，我们的调查将产生新的见解的基本过程。 我们的研究经常导致实验结果的新解释，并随后提出分子过程的新机制。 第二个目标是继续开发电子结构计算和量子化学计算解释的新方法。