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: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=568084
• 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. Contemporary methods are especially useful for the study of biological systems for which there is a paucity of information on the identity of key species and even less on the mechanisms by which they affect the physiology of living systems. Our research has potentially important implications for public health, including radiation damage and cancer therapies. It could also lead to the development of new models for the self-assembly of nanomaterials. The benefits to Canada are two-fold: the training of highly qualified personnel and the potential to improve the health and wealth of Canadians. Nature mediates almost all biological reactions by means of enzymes, which function as catalysts. Catalysts provide pathways that lower the activation barrier and thereby allow reactions to proceed more quickly. Computational methods provide detailed information about the energies and geometries of the transition states of reactions that cannot be determined by even the most sophisticated experimental techniques. We are using state-of-the-art computational methods to explain biological phenomena at the molecular level and to investigate several classes of enzymatic reactions.

我们研究的主要目标是使用当代计算化学方法来研究具有生物重要性的分子的性质和反应。我们选择那些计算研究与实验研究相辅相成的问题，并且我们的研究很有可能对基本过程产生新的见解。我们的研究经常导致对实验结果的新解释，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。 当代方法对于研究生物系统特别有用，因为对于生物系统来说，关于关键物种身份的信息很少，关于它们影响生命系统生理的机制的信息就更少了。我们的研究对公众健康有潜在的重要影响，包括辐射损伤和癌症治疗。这也可能导致纳米材料自组装新模型的开发。这对加拿大有两方面的好处：培训高素质的人员和改善加拿大人的健康和财富的潜力。 自然界几乎所有的生物反应都是通过酶来调节的，酶起着催化剂的作用。催化剂提供了降低活化障碍的途径，从而允许反应更快地进行。计算方法提供了有关反应过渡态的能量和几何结构的详细信息，即使是最复杂的实验技术也无法确定这些信息。我们正在使用最先进的计算方法在分子水平上解释生物现象，并研究几类酶反应。