# Core D: Structural and Computational Virology

> **NIH NIH U19** · UNIVERSITY OF MINNESOTA · 2022 · $7,271,339

## Abstract

Core D – Structural and Computational Virology
ABSTRACT
Core D aims to characterize the structure and dynamics of viral protein targets in complex with small molecule
and nanobody inhibitors, in support of all Projects within the Midwest AViDD Center. Structural characterization
of viral targets in complex with inhibitors provides a valuable framework for the rational design and modification
of small molecules as they advance from the initial hit stage, through lead optimization, and beyond. Structure
and dynamics of these co-complexes also informs on mechanism of action. In Core D, we assemble a
collaborative team of world experts to provide comprehensive descriptions of structures and dynamics of
targets of interest. We will employ x-ray crystallography, cryoelectron microscopy, and NMR spectroscopy to
provide experimental characterization. Subsequently, computational biophysical techniques, including all-atom
molecular dynamics simulations, computational solvent mapping, and other methods will be used to create
accurate models of the targets in vivo (e.g., with any mutations from experiment reverted to wild type, addition
of N- and O-linked glycans and other post-translational modifications) and explore target dynamics under
relevant physiological conditions. Altogether, our collective efforts will provide informative insights into the
structure and dynamics of Midwest AViDD Center targets, and accelerate the discovery and design of new and
safer medications.

## Key facts

- **NIH application ID:** 10522808
- **Project number:** 1U19AI171954-01
- **Recipient organization:** UNIVERSITY OF MINNESOTA
- **Principal Investigator:** Rommie E Amaro
- **Activity code:** U19 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2022
- **Award amount:** $7,271,339
- **Award type:** 1
- **Project period:** 2022-05-16 → 2026-10-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10522808

## Citation

> US National Institutes of Health, RePORTER application 10522808, Core D: Structural and Computational Virology (1U19AI171954-01). Retrieved via AI Analytics 2026-05-22 from https://api.ai-analytics.org/grant/nih/10522808. Licensed CC0.

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