| NSF Org: |
CHE Division Of Chemistry |
| Recipient: |
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| Initial Amendment Date: | April 16, 2014 |
| Latest Amendment Date: | June 9, 2015 |
| Award Number: | 1352663 |
| Award Instrument: | Continuing Grant |
| Program Manager: |
Geroge Richter-Addo
CHE Division Of Chemistry MPS Directorate for Mathematical and Physical Sciences |
| Start Date: | June 1, 2014 |
| End Date: | May 31, 2020 (Estimated) |
| Total Intended Award Amount: | $547,149.00 |
| Total Awarded Amount to Date: | $547,149.00 |
| Funds Obligated to Date: |
FY 2015 = $212,524.00 |
| History of Investigator: |
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| Recipient Sponsored Research Office: |
1500 SW JEFFERSON AVE CORVALLIS OR US 97331-8655 (541)737-4933 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
Chemistry Department Corvallis OR US 97331-2140 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): |
Chemical Catalysis, CDS&E |
| Primary Program Source: |
01001516DB NSF RESEARCH & RELATED ACTIVIT |
| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.049 |
ABSTRACT
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.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
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PROJECT OUTCOMES REPORT
Disclaimer
This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.
A significant number of the most powerful synthetic reactions and materials known today involve compounds that are complex ? large in size, complicated in structure, and often exhibiting bewildering flexibility & variability. In many cases, virtually nothing meaningful is known or understood. Through this NSF-CAREER grant, our group contributed to expanding the reach of theory and computations towards these challenging areas. The successes here have propelled our research program in not only organic chemistry but also various neighboring disciplines (inorganic materials chemistry, environmental chemistry, statistical analyses, etc.), revealing new hypotheses and discoveries.
Our efforts have resulted in 19 scientific publications (average impact factor 19.964) where the NSF grant is directly acknowledged for support. This grant has also led to 10x publications where the platform technologies, methods, and knowledge gained from this proposal has enabled success in adjacent and other disciplines such as natural products chemistry, inorganic materials chemistry, and environmental chemistry. Our work has been presented in 53 invited seminar talks at various institutions and conferences, including invitations to speak at national American Chemical Society (ACS) meetings and as the ACS representative to the European Chemistry Society (EuCheMS) Young Investigator Workshop. Our research has been presented in numerous additional national and regional research and outreach venues. We have been recognized by an ACS Young Academic Investigator Award, and locally at OSU with a Phi Kappa Phi Emerging Scholar Award.
This NSF grant led to the creation of expertise and platform technology to streamline the study of complex, flexible molecules and their chemistries. In our pursuit to develop enabling tools to generate new hypotheses and understandings of how complex chemical reactions occur, we successfully developed new software tools that harness statistical and computational chemistry approaches. Our customized softwares are able to: (1) to efficiently categorize the shapes of a molecule and relate them to their function, enabling the rapid identification of specific structures directly responsible for the chemistry; (2) automate the input parameter generation, simplify output data management, and accelerate data analyses; (3) automate the calculation of isotope effect values from quantum mechanical computations . While this used to take weeks or even months manually, this process now takes seconds. (4) create mathematical models that link the statistically most meaningful causes to reaction outcomes. This makes analyses of even complex computational data routine.
This NSF grant was transformational in the lives of the individuals involved. It directly funded and/or enabled the training of 11x PhD, 3x MS, and 2x BS students. It enabled true and unique T-shaped training opportunities and lived experiences through multiple collaboration trips, scholar exchanges, and academic as well as corporate internships. All students have found permanent employments in national labs, companies, and academic institutions. This proposal also forged a total of 32x collaborative relationships with people across departments, academic disciplines, universities, and industries. We have leveraged this network to disseminate our research expertise, tools, and experience. This can be seen in our publication record, where the vast majority of our publications, either funded or indirectly impacted by this proposal, are all collaborative publications where experiments and theory both play major roles. For specific research partners that are/were interested in learning how to do computations, we have freely given access to our full infrastructure to the partners and trained them in all of our methods, protocols, software, and hardware. The PI has also been invited to South Korean university (Pusan National University), where he delivered a course on computational organic chemistry, theory and practices - the research that this NSF grant sponsored. This course has been created as an online course to adjust to the COVID situation and will be revised to be shared online for other researchers.
Last but not least, this NSF-CAREER proposal has led to lasting institutional changes at Oregon State University in the form of a new undergraduate course. Partly sponsored by the NSF? CAREER, the goal of this course is to provide academic help, undergraduate research opportunities, career & degree planning, and mentoring by successful undergraduate and graduate students, ultimately improving the success of students in STEM classes and enhancing retention in STEM disciplines. This course imparts strategies for success in the study of chemistry and also showcases the huge spectrum of career opportunities available for chemistry majors. Topics range from surviving freshman chemistry to choices of advanced classes, study abroad opportunities, internships, getting into and succeeding in graduate school, choices of chemical careers in academia, industry, government, non-governmental organizations, and using chemistry as a foundation for careers in other areas such as law and business. Today, these courses have been successfully offered for more than half a decade at Oregon State. It boasts a wide rotating gallery of instructors, faculty and graduate student teaching assistants that participate each year. Recent undergraduate program review has commented on the popularity and impact of this course.
Last Modified: 08/05/2021
Modified by: Ha-Yeon Cheong
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