Thursday, October 2, 2025 10/2/2025

Computational Models for New Developments in Radical Chemistry

Award Number: R01GM151533
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 09/01/2023
PERIOD OF PERFORMANCE END DATE: 06/30/2027

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Computational Models for New Developments in Radical Chemistry - Project Abstract The goal of this project is to develop new understanding and predictive models for the formation, reactivity, and selectivity of organic radical and diradical intermediates. Triplet diradicals can undergo a variety of transformations that are not accessible in the singlet ground state. However, developing efficient photocatalytic triplet energy transfer processes, particularly in an enantioselective fashion, remains an enduring goal. We will show that computational approaches can be leveraged to develop general principles for substrate and sensitizer design to harness triplet-state reactivity. We will use computation to target the mechanism-guided discovery of unexplored reactivity in the triplet state, such as homolytic aromatic substitution, and the design of chiral Lewis acids to promote asymmetric photocatalytic cyclizations. We will also develop a qualitative and quantitative understanding of the factors controlling the reaction rates and site selectivities of radical homolytic substitution, such as hydrogen and halogen atom transfer reactions. These conceptual insights will be used to rationalize experimental observations and underpin the development of new radical reagents for site-selective C(sp3)-H chlorination. The development of quantitative models, aided by new physical-organic parameters, can be used to accelerate this process. Machine learning models grounded in mechanistic understanding will provide new tools to parametrize substrates and reagents to accelerate reaction discovery and optimization. We will employ this strategy to predict the site-selectivity of P450 oxidation small molecules and to establish general workflows to predict the metabolic degradation pathways.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2025 ( Subtotal = $303,265 )
2025	2025	COLORADO STATE UNIVERSITY	601 S HOWES ST	FORT COLLINS	CO	80521	LARIMER	USA	Biomedical Research and Research Training	000	3	7/10/2025	NON-COMPETING CONTINUATION	$303,265
														Subtotal = $303,265

Issue Date FY: 2024 ( Subtotal = $304,186 )
2024	2024	COLORADO STATE UNIVERSITY	601 S HOWES ST	FORT COLLINS	CO	80521	LARIMER	USA	Biomedical Research and Research Training	000	2	7/18/2024	NON-COMPETING CONTINUATION	$304,186
														Subtotal = $304,186

Issue Date FY: 2023 ( Subtotal = $335,928 )
2023	2023	COLORADO STATE UNIVERSITY	601 S HOWES ST	FORT COLLINS	CO	80521	LARIMER	USA	Biomedical Research and Research Training	000	1	8/15/2023	NEW	$335,928
														Subtotal = $335,928

Grand Total All Awards = $943,379

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Computational Models for New Developments in Radical Chemistry

Award Number: R01GM151533

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 09/01/2023

PERIOD OF PERFORMANCE END DATE: 06/30/2027

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