Theoretical Studies of Environmental and Biochemical Relevance

环境和生化相关性的理论研究

• 批准号: RGPIN-2017-06600
• 负责人: MoraDiez, Nelaine
• 金额: $ 1.6万
• 依托单位: Thompson Rivers University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=712269
• 关键词: Theoretical; Studies; Environmental; Biochemical; Relevance

This research proposal involves two streams in computational physical organic chemistry related to the thermodynamic and kinetic study of chemical systems. (1) Thermodynamic studies, essential to properly understand a variety of systems of environmental and biochemical importance, are divided into two thematic areas: Deuterium isotope effects on acid dissociation and metal hydrolysis, in response to a need identified by CANDU operators to help extend the lifetimes of Canada's aging but essential nuclear reactors, and to help design the next generation of CANDU reactors, and; calculating equilibrium constants of persistent organic pollutants (POPs) in order to properly model their environmental distribution and transport between different media, with special attention to poly- and perfluorinated alkyl substances (PFASs) which represent a significant human health risk. In response to a clear need to develop accurate methods to estimate the physico-chemical properties of PFSAs for which little experimental data are available, our work will help create more reliable long-term environmental-fate predictions. (2) Kinetic studies, which take advantage of our previous work in this area, will be performed on systems of environmental and biochemical relevance, also divided into two thematic areas: The first involves oxidation and reduction processes to degrade POPs, leading to a better understanding of the mechanisms of advanced oxidation processes able to attack and degrade organic compounds in solution, in order to better control the rate of the sequence of reactions, the final products formation, and their yield, and which will help to identify possible bio-remediation solutions, and; biochemical kinetic studies, focusing on the potential of various antioxidant species important for the repair of oxidative damage to proteins, a major target of biological oxidants. Our theoretical research is facilitated by the fact that the availability of powerful computers and the development of new theoretical methods and algorithms have made computational chemistry a complementary tool to experiment in chemical research.

该研究建议涉及与化学系统热力学和动力学研究有关的计算物理有机化学中的两条流。 (1) Thermodynamic studies, essential to properly understand a variety of systems of environmental and biochemical importance, are divided into two thematic areas: Deuterium isotope effects on acid dissociation and metal hydrolysis, in response to a need identified by CANDU operators to help extend the lifetimes of Canada's aging but essential nuclear reactors, and to help design the next generation of CANDU reactors, and;计算持续有机污染物（POP）的平衡常数，以正确地对其在不同培养基之间的环境分布和运输模型，并特别注意多氟化烷基物质（PFASS），代表了重大的人类健康风险。为了响应明确的需求，需要开发准确的方法来估计几乎没有实验数据的PFSA的物理化学特性，我们的工作将有助于创造更可靠的长期环境命令预测。 (2) Kinetic studies, which take advantage of our previous work in this area, will be performed on systems of environmental and biochemical relevance, also divided into two thematic areas: The first involves oxidation and reduction processes to degrade POPs, leading to a better understanding of the mechanisms of advanced oxidation processes able to attack and degrade organic compounds in solution, in order to better control the rate of the sequence of reactions, the final products formation,及其产量，这将有助于确定可能的生物修复解决方案，以及；生化动力学研究的重点是各种抗氧化剂物种的潜力，这对于修复对蛋白质的氧化损伤很重要，蛋白质是生物氧化剂的主要靶标。 强大的计算机的可用性以及新的理论方法和算法的开发使计算化学成为实验化学研究的补充工具，这使我们的理论研究促进了我们的理论研究。