# Mapping Fitness and Free Energy Landscapes of Proteins

> **NIH NIH R35** · TEMPLE UNIV OF THE COMMONWEALTH · 2022 · $214,578

## Abstract

Abstract,
Funds are requested to purchase computer equipment to support the research projects described in the parent
grant NIH 1R35GM132090 “Mapping Fitness and Free Energy Landscapes of Proteins” (R.M. Levy, PI). The PI
is a computational scientist with forty years of experience in computational structural biology and biophysics.
The research described in the parent grant is focused on the development and application of computational
methods for studying the structure, function, and dynamics of proteins. All of the projects supported by NIH
1R35GM132090 rely on access to state-of-the-art computational resources. Since 2015, advances in software
and algorithms have led to a significantly greater focus on GPU implementations for machine learning and for
solving problems in computational chemistry, biophysics, and structural biology. Access to the latest GPU
hardware is essential for the successful completion of the research described in the parent grant. The PI
requests a supplement to purchase 8 NVIDIA A100 40GB PCIe GPUs, with double the number of GPU cores
and triple the bandwidth relative to the current consumer-level GPUs the PI currently has access to, and they
are much better optimized for high-performance computing. The new GPUs will be connected to an existing
shared computer cluster, the Center for Biophysics and Computational Biology Research Resource (CB2RR)
cluster, which supports NIH funded researchers. The GPUs will be connected to the cluster using high-
throughput, low overhead InfiniBand HDR 200 Gbps connections, which will be purchased with the GPUs. In
addition, funds are requested to upgrade the storage system of the computer cluster with a 500TB RAID-6, as
the current hard disks are now out of warranty and at the end of their life cycle. This system will excel at
accelerating highly parallelized GPU-only and CPU-GPU hybrid molecular dynamics simulations and machine
learning applications as described in NIH 1R35GM132090.

## Key facts

- **NIH application ID:** 10577469
- **Project number:** 3R35GM132090-04S1
- **Recipient organization:** TEMPLE UNIV OF THE COMMONWEALTH
- **Principal Investigator:** Ronald Levy
- **Activity code:** R35 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2022
- **Award amount:** $214,578
- **Award type:** 3
- **Project period:** 2019-05-01 → 2024-04-30

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10577469

## Citation

> US National Institutes of Health, RePORTER application 10577469, Mapping Fitness and Free Energy Landscapes of Proteins (3R35GM132090-04S1). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10577469. Licensed CC0.

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