# Administrative Supplement: A Workstation for Biomolecular Simulations

> **NIH NIH R16** · CALIFORNIA STATE UNIVERSITY LOS ANGELES · 2024 · $24,632

## Abstract

Project Summary/Abstract
 High performance computing (HPC) has become an indispensable resource for scientific research in diverse
fields including deep learning, bioinformatics, and molecular simulation. In the parent award (Grant No.:
1R16GM146633), Dr. Negin Forouzesh (PI) proposed to design, develop, and test a Physics-Guided Neural
Network (PGNN) model for improving the accuracy of protein-ligand binding free energy using implicit solvent
models. Recent results on more than 300 protein-ligand complexes demonstrate that the proposed PGNN model
can successfully improve the “accuracy” of the pure physics-based model. In addition, the “interpretability” and
“transferability” of the model have been boosted compared to the purely data-driven model. In this proposal, the
PI requests the purchase of a workstation to (1) run molecular dynamics (MD) simulations, (2) train deep learning
models, and (3) run a massively parallel implementation of an optimization algorithm. The requested storage is
for saving protein-ligand structures, MD trajectories, source codes, student theses, and manuscripts. The new
equipment will enable the student assistants to run HPC simulations efficiently and will improve the quality and
extent of research in the Biomolecular area at Cal State LA.

## Key facts

- **NIH application ID:** 11035669
- **Project number:** 3R16GM146633-03S1
- **Recipient organization:** CALIFORNIA STATE UNIVERSITY LOS ANGELES
- **Principal Investigator:** Negin Forouzesh
- **Activity code:** R16 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2024
- **Award amount:** $24,632
- **Award type:** 3
- **Project period:** 2022-08-01 → 2026-05-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/11035669

## Citation

> US National Institutes of Health, RePORTER application 11035669, Administrative Supplement: A Workstation for Biomolecular Simulations (3R16GM146633-03S1). Retrieved via AI Analytics 2026-06-11 from https://api.ai-analytics.org/grant/nih/11035669. Licensed CC0.

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