CAREER: Strategic Advancement of Chemical Theory and Computations towards Complex Synthetic Transformations

职业：化学理论和计算在复杂合成转化方面的战略进步

• 批准号: 1352663
• 负责人: Ha-Yeon Cheong
• 金额: $ 54.71万
• 依托单位: Oregon State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-06-01 至 2020-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1352663&HistoricalAwards=false
• 关键词: CAREER; Strategic; Advancement; Chemical; Theory

In this CAREER award funded by the Chemical Catalysis program of the Chemistry Division, Professor (Paul) Ha-Yeon Cheong of Oregon State University is developing new software methods for applying computational chemistry to study reactions that form complex compounds useful for pharmaceutical technology and the study of biochemical processes. Many catalytic reactions are important for the synthesis of molecules that display useful pharmacological or biological properties; however, it is often a challenge to devise experimental methods to define the fundamental details of how these reactions proceed. Very often, computational methods can be used to provide such deeper insights. In this research project, new software and computational methods are being developed to improve the level of detail at which a catalytic reaction can be studied. The longer range impacts of such work would be to allow the chemist to use a computer to design a catalytic reaction to make a specific product, thus saving the time and expense of performing preliminary laboratory work. Professor Cheong's research project is expanding the reach of computations and theory towards the efficient elucidation of mechanisms and factors that control the reactivity and selectivity of chemical transformations involving structures with significant conformational flexibility and where the interactions responsible for the reactivity and selectivity are largely non-covalent, weak, and/or complex. Specifically, Professor Cheong is developing theoretical tools and applying these methods in order to determine the central factors that determine the mechanism and the stereoselectivity of: (i) site-selective desymmetrization of cis-1,2-diols by scaffolding organic catalysts; (ii) kinetic resolution of beta-amino alcohols by beta-hairpin peptide-catalyzed acylation, and (iii) phosphine-catalyzed nucleophilic coupling of allenoates. Ultimately, this line of research will inform experimentalists with an intuitive understanding of the key factors in order to design better reactions and processes. The developed software platform and the scientific discoveries are being shared with the public and experts alike via an online gallery. An introductory undergraduate course in academic and career development for students planning for a career in science and technology is being offered at the university. Finally, a student organization has been created where the goal is to provide peer mentorship and support structures between student peers across the post-secondary education strata.

在化学部化学催化计划资助的职业奖中，俄勒冈州立大学的教授（Paul）Ha-Yeon Cheong教授正在开发新的软件方法，用于将计算化学应用于研究反应，这些反应形成了对制药技术有用的复杂化合物和生物化学过程的研究。 许多催化反应对于表现出有用的药理或生物学特性的分子的合成很重要。但是，设计实验方法来定义这些反应如何进行的基本细节通常是一个挑战。 通常，计算方法可以用来提供更深入的见解。 在该研究项目中，正在开发新的软件和计算方法，以提高可以研究催化反应的细节水平。 此类工作的范围范围的影响是允许化学家使用计算机设计催化反应以制造特定产品，从而节省了执行初步实验室工作的时间和费用。 Cheong教授的研究项目正在将计算和理论的覆盖范围扩展到有效地阐明机制和因素，这些机制和因素控制了涉及具有显着构象灵活性的结构以及负责反应性和选择性的相互作用的化学转化的反应性和选择性，这在很大程度上是非可比性，弱，弱，弱，弱和/或复杂的。 具体而言，Cheong教授正在开发理论工具并应用这些方法，以确定确定以下机制和立体选择性的中心因素：（i）通过脚手架有机催化剂对CIS-1,2-二醇的位点选择性降压； （ii）β-氨基醇通过β-氨基醇通过β-肽诱导的酰化酰化和（iii）磷酸催化的艾龙酸盐的亲核偶联。 最终，这项研究将以直观的理解对实验者的关键因素为实验者提供信息，以设计更好的反应和过程。开发的软件平台和科学发现正在通过在线画廊与公众和专家共享。该大学提供了计划在科学技术领域的学生的学术和职业发展的介绍性本科课程。最后，创建了一个学生组织，其目标是在大专学历阶层的学生同龄人之间提供同伴指导和支持结构。