Computational Studies of the Properties and Reactions of Biomolecules

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。 现代方法对于研究生物系统特别有用，因为关于关键物种的身份的信息很少，关于它们影响生命系统生理的机制的信息更少。 我们的研究对公共卫生具有潜在的重要意义，包括辐射损伤和癌症治疗。 它还可能导致开发纳米材料自组装的新模型。 对加拿大的好处是双重的：高素质人才的培训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介导的，酶起着催化剂的作用。催化剂提供降低活化势垒的途径，从而使反应进行得更快。 计算方法提供了关于反应过渡态的能量和几何形状的详细信息，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来解释分子水平上的生物现象，并研究几类酶促反应。

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.