# Mechanism-Guided Catalyst Development through Reaction Discovery Simulation - Equipment Supplement

> **NIH NIH R35** · UNIVERSITY OF MICHIGAN AT ANN ARBOR · 2020 · $101,996

## Abstract

Project Summary
Advances in chemical synthesis provide access to complex biologically active structures that are
highly relevant as pharmaceuticals and analysis tools. High performance reactions that allow
selective formation of specific covalent bonds are usually achieved by first uncovering their
fundamental chemical reaction mechanisms, as these mechanistic details pave the way for further
experimentation. Especially in the areas of C-H functionalization, Lewis acid/base chemistries,
and stereoselective transformations, the mechanism discovery and characterization are vital due to
the high difficultly level in achieving these reaction steps. Advances in this area will enable
construction of a wide variety of powerful therapeutics, signaling probes, and natural products.
Our ongoing research leverages first principles simulations to greatly accelerate catalyst
development for novel synthetic reactions. The Zimmerman group's novel reaction pathway
discovery tools are especially well-positioned for this task, being able to reveal unexpected as well
as intuitive reaction paths, giving deep insight into the atomistic details of reactivity. In
collaboration with numerous reaction development groups, these tools are being used to reveal
principles for several classes of catalysts, and have even allowed new catalyst structures to be
designed. Application of these methods to the proposed transformations (Ni-based C-H
functionalization, macrolide glycosylation by chiral organocatalysts, Lewis-acid catalyzed
carbonyl-olefin metathesis, and oxidative enzymatic transformations) is providing the fundamental
scientific insight needed to enable challenging synthetic steps.
In summary, this research plan uses computational means to design catalysts for highly selective
transformations and will enable synthesis of a variety of scientifically and therapeutically relevant
molecules, with profound implications for the treatment and study of human health. This
supplement will provide necessary computer resources to continue to achieve this task, by
acquiring hardware to enable GPU-accelerated quantum chemical algorithms. In sum, this
instrumentation will not only replace aging hardware, but also accelerate our research with modern
computing architectures, permitting increased productivity of team members and improved
collaborative capabilities.

## Key facts

- **NIH application ID:** 10131341
- **Project number:** 3R35GM128830-02S1
- **Recipient organization:** UNIVERSITY OF MICHIGAN AT ANN ARBOR
- **Principal Investigator:** Paul Zimmerman
- **Activity code:** R35 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $101,996
- **Award type:** 3
- **Project period:** 2018-07-01 → 2023-06-30

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10131341

## Citation

> US National Institutes of Health, RePORTER application 10131341, Mechanism-Guided Catalyst Development through Reaction Discovery Simulation - Equipment Supplement (3R35GM128830-02S1). Retrieved via AI Analytics 2026-05-23 from https://api.ai-analytics.org/grant/nih/10131341. Licensed CC0.

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