# Supplement to promote diversity: From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design.

> **NIH NIH R35** · UNIV OF MARYLAND, COLLEGE PARK · 2024 · $58,363

## Abstract

This is a request for research supplements to promote diversity in health-related
research for the PI Tiwary's R35 award titled From atoms to mechanisms - Artificial
Intelligence augmented molecular simulations for mechanistic ligand design. Through
this supplement, the mentee will work on two different but interconnected projects that
impact both Areas from the originally funded proposal. The key idea is to develop and
apply Graph Neural Networks (GNNs) based approaches in two different ways relevant
to practical drug design and computational biophysics.

## Key facts

- **NIH application ID:** 10829637
- **Project number:** 3R35GM142719-03S1
- **Recipient organization:** UNIV OF MARYLAND, COLLEGE PARK
- **Principal Investigator:** Pratyush Tiwary
- **Activity code:** R35 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2024
- **Award amount:** $58,363
- **Award type:** 3
- **Project period:** 2021-09-18 → 2026-08-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10829637

## Citation

> US National Institutes of Health, RePORTER application 10829637, Supplement to promote diversity: From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design. (3R35GM142719-03S1). Retrieved via AI Analytics 2026-05-22 from https://api.ai-analytics.org/grant/nih/10829637. Licensed CC0.

---

*[NIH grants dataset](/datasets/nih-grants) · CC0 1.0*