Research section Research projects and references

Research: COVID-19 Folding Project #18488

Project #18488 overview

Project Summary AI Beta

The project relates to using computer simulations to see how small molecules bind to a protein from the SARS-CoV-2 virus. This will help scientists design new drugs to fight COVID-19. The results will be compared to real lab experiments done as part of the COVID Moonshot initiative.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
131,051
Core
0x22
Status
Public

No related projects listed.

Source material

Official Project Description

In fragment-based drug discovery, high-throughput screening is used to identify a set of simple, low-affinity (milli-to-micromolar) molecular fragments that bind a protein target.

Information about the chemical and structural properties of the fragments are then used to inform the design of more potent binders.

Are molecular simulations of fragment binding up to the task of providing similarly accurate information? The recent availability of crystallographic fragment screening datasets, along with high-resolution structures of fragment-bound protein receptors, offers a unique opportunity to test this hypothesis.
In this project, we are simulating the binding of several small-molecule fragments to the SARS CoV-2 main protease dimer, the results of which we will compare to crystallographic fragment-screening data generated as part of the COVID Moonshot.

Performance data

Hardware Performance for Project 18488

Compare community-sampled Folding@Home output for the GPUs and CPUs processing this project.

Data as of Sunday, 02 August 2026 21:50:53

GPU PPD Averages

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average
1 GeForce RTX 4080
AD103 [GeForce RTX 4080]
Nvidia AD103 14,081,535 609,022 23.12 1 hrs 2 mins
2 GeForce RTX 4080 SUPER
AD103 [GeForce RTX 4080 SUPER]
Nvidia AD103 13,733,035 148,498 92.48 0 hrs 16 mins
3 GeForce RTX 4090
AD102 [GeForce RTX 4090]
Nvidia AD102 13,651,939 755,029 18.08 1 hrs 20 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 10,359,792 700,478 14.79 1 hrs 37 mins
5 GeForce RTX 4070 Ti
AD104 [GeForce RTX 4070 Ti]
Nvidia AD104 9,522,035 663,998 14.34 1 hrs 40 mins
6 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 8,693,244 649,176 13.39 1 hrs 48 mins
7 GeForce RTX 4070 SUPER
AD104 [GeForce RTX 4070 SUPER]
Nvidia AD104 7,711,196 611,030 12.62 1 hrs 54 mins
8 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 6,953,661 611,029 11.38 2 hrs 7 mins
9 Radeon RX 7900XT/XTX/GRE
Navi 31 [Radeon RX 7900XT/XTX/GRE]
AMD Navi 31 6,377,050 554,292 11.50 2 hrs 5 mins
10 GeForce RTX 4060 Ti
AD106 [GeForce RTX 4060 Ti]
Nvidia AD106 5,963,195 579,003 10.30 2 hrs 20 mins
11 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,600,900 566,414 9.89 2 hrs 26 mins
12 Radeon RX 7700XT/7800XT
Navi 32 [Radeon RX 7700XT/7800XT]
AMD Navi 32 4,616,606 148,498 31.09 0 hrs 46 mins
13 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,515,507 531,151 8.50 2 hrs 49 mins
14 Radeon RX 6950 XT
Navi 21 [Radeon RX 6950 XT]
AMD Navi 21 4,343,906 517,012 8.40 2 hrs 51 mins
15 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 4,231,080 515,348 8.21 2 hrs 55 mins
16 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,600,718 489,824 7.35 3 hrs 16 mins
17 GeForce RTX 4060
AD107 [GeForce RTX 4060]
Nvidia AD107 3,299,415 148,498 22.22 1 hrs 5 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070]
Nvidia TU106 3,028,593 462,138 6.55 3 hrs 40 mins
19 Radeon RX 6800/6800XT/6900XT
Navi 21 [Radeon RX 6800/6800XT/6900XT]
AMD Navi 21 3,007,415 427,478 7.04 3 hrs 25 mins
20 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,447,233 432,978 5.65 4 hrs 15 mins
21 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,424,064 384,458 6.31 3 hrs 48 mins
22 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 2,111,944 411,847 5.13 4 hrs 41 mins
23 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,889,535 396,328 4.77 5 hrs 2 mins
24 Radeon RX 6700/6700XT/6800M
Navi 22 XT-XL [Radeon RX 6700/6700XT/6800M]
AMD Navi 22 XT-XL 1,737,483 304,253 5.71 4 hrs 12 mins
25 Radeon RX 6650XT
Navi 23 [Radeon RX 6650XT]
AMD Navi 23 1,679,231 381,204 4.41 5 hrs 27 mins
26 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,387,218 358,159 3.87 6 hrs 12 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,088,297 327,340 3.32 7 hrs 13 mins
28 RX 5600 OEM/5600XT/5700/5700XT
Navi 10 [RX 5600 OEM/5600XT/5700/5700XT]
AMD Navi 10 1,016,821 216,415 4.70 5 hrs 6 mins
29 Quadro T1000 Mobile
TU117GLM [Quadro T1000 Mobile]
Nvidia TU117GLM 500,444 148,498 3.37 7 hrs 7 mins
30 RX 470/480/570/580/590
Ellesmere XT [RX 470/480/570/580/590]
AMD Ellesmere XT 394,565 148,498 2.66 9 hrs 2 mins