Folding project #13435, COVID-19 research

Research section Research projects and references

Project #13435 overview

Project Summary AI Beta

This project uses computer simulations to study the main protein of the COVID-19 virus (SARS-CoV-2). Researchers are using these simulations to find promising drug candidates that can block this protein. You can help support this open-science project by donating to their GoFundMe page.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Prof. John Chodera
Institution: Memorial Sloan Kettering Cancer Center
Website: Open project site

Work unit

Atoms: 89,709
Core: OPENMM_22
Status: Beta

Source material

Official Project Description

https://www.youtube.com/watch?v=VnyaAmM1nhE These projects are to assist rapid sprints of relative alchemical free energy calculations for prioritizing compound designs from chemists from the COVID Moonshot for synthesis. This series of projects simulates the SARS-CoV-2 main viral protease. These projects collectively cover the entire set of X-ray structures collected by the COVID Moonshot, and more RUNs will be added as new structures are collected. To learn more about what the Moonshot is and how it came about, you can read our blog post or watch this video. In addition to helping us prioritize compounds, you can help us purchase more compounds for synthesis at cost from Enamine by sponsoring our GoFundMe page for patent-free open science COVID-19 drug discovery! This is a radical new approach to drug discovery that aims to rapidly produce inexpensive new therapies. SARS-CoV-2 main viral potease (Mpro) with ligand bound, from the RCSB.

Reading reference

Related Terms Glossary AI Beta

Automated high-level definitions; simplified and may not be fully accurate.

COVID Moonshot

Initiative to rapidly develop COVID-19 treatments.

Technical, Project: BiotechnologyDrug Discovery / Open Science

The COVID Moonshot is a collaborative effort aiming to accelerate the development of new treatments for COVID-19. It focuses on open science principles, sharing data and resources freely to speed up research and drug discovery.

SARS-CoV-2

The virus responsible for COVID-19.

Scientific: Biotechnology, HealthcareVirology / Infectious Disease

SARS-CoV-2 is a type of coronavirus that causes the disease COVID-19. It is a respiratory virus that spreads through droplets from an infected person's cough or sneeze. The virus can lead to severe illness, including pneumonia and death.

Viral Protease

An enzyme produced by viruses to replicate.

Scientific: Biotechnology, PharmacologyVirology / Drug Target

Viral proteases are essential enzymes that viruses use to cut and process their proteins. These proteins are necessary for the virus to replicate within a host cell. Inhibiting viral proteases can stop viral replication, making them important targets for antiviral drugs.

X-ray Structures

3D images of molecules obtained using X-rays.

Scientific: Biotechnology, ResearchStructural Biology / Protein Analysis

X-ray crystallography is a technique used to determine the 3D structure of molecules, such as proteins. It involves bombarding a crystallized molecule with X-rays and analyzing the diffraction pattern produced. This information allows scientists to visualize the arrangement of atoms within the molecule.

RCSB

Protein Data Bank (RCSB) is a repository of 3D structural data for biological macromolecules.

Acronym: ResearchStructural Biology / Protein Database

The RCSB Protein Data Bank (PDB) is a global resource that provides free access to information about the 3D structures of proteins, nucleic acids, and other biological molecules. This data is essential for researchers studying protein function, disease mechanisms, and drug development.

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 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	7,086,697	620,843	11.41	2 ^hrs 6 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	6,037,862	591,569	10.21	2 ^hrs 21 ^mins
3	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	5,180,611	567,440	9.13	2 ^hrs 38 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,908,403	555,090	8.84	2 ^hrs 43 ^mins
5	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,025,076	518,908	7.76	3 ^hrs 6 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,574,601	495,996	7.21	3 ^hrs 20 ^mins
7	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,545,855	488,632	7.26	3 ^hrs 18 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,373,151	487,193	6.92	3 ^hrs 28 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	3,211,044	479,275	6.70	3 ^hrs 35 ^mins
10	GeForce RTX 2080 SUPER Mobile / Max-Q TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]	Nvidia	TU104M	3,069,329	476,263	6.44	3 ^hrs 43 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,983,923	469,351	6.36	3 ^hrs 47 ^mins
12	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,827,199	462,225	6.12	3 ^hrs 55 ^mins
13	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,728,552	451,048	6.05	3 ^hrs 58 ^mins
14	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,692,777	457,081	5.89	4 ^hrs 4 ^mins
15	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,465,812	439,629	5.61	4 ^hrs 17 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,281,193	428,860	5.32	4 ^hrs 31 ^mins
17	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	2,242,120	399,759	5.61	4 ^hrs 17 ^mins
18	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,977,828	404,740	4.89	4 ^hrs 55 ^mins
19	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,761,404	388,069	4.54	5 ^hrs 17 ^mins

20	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,730,148	389,256	4.44	5 ^hrs 24 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,706,250	385,206	4.43	5 ^hrs 25 ^mins
22	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,488,625	374,678	3.97	6 ^hrs 2 ^mins
23	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,479,998	372,035	3.98	6 ^hrs 2 ^mins
24	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,468,203	370,555	3.96	6 ^hrs 3 ^mins
25	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,411,039	364,581	3.87	6 ^hrs 12 ^mins
26	Radeon RX 5600/5600 XT - 5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT / 5700/5700 XT]	AMD	Navi 10	1,367,891	348,086	3.93	6 ^hrs 6 ^mins
27	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,323,959	357,974	3.70	6 ^hrs 29 ^mins
28	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,294,865	357,324	3.62	6 ^hrs 37 ^mins
29	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,172,732	340,688	3.44	6 ^hrs 58 ^mins
30	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,121,720	340,130	3.30	7 ^hrs 17 ^mins
31	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,062,730	328,463	3.24	7 ^hrs 25 ^mins
32	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,027,254	329,021	3.12	7 ^hrs 41 ^mins
33	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	904,299	311,986	2.90	8 ^hrs 17 ^mins
34	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	840,285	309,142	2.72	8 ^hrs 50 ^mins
35	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	817,545	305,703	2.67	8 ^hrs 58 ^mins
36	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	806,752	304,963	2.65	9 ^hrs 4 ^mins
37	P104-100 GP104 [P104-100]	Nvidia	GP104	652,887	283,954	2.30	10 ^hrs 26 ^mins
38	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	456,927	239,944	1.90	12 ^hrs 36 ^mins
39	P106-100 GP106 [P106-100]	Nvidia	GP106	446,342	250,673	1.78	13 ^hrs 29 ^mins

40	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	438,318	239,626	1.83	13 ^hrs 7 ^mins
41	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	432,565	237,570	1.82	13 ^hrs 11 ^mins
42	P106-090 GP106 [P106-090]	Nvidia	GP106	382,815	237,827	1.61	14 ^hrs 55 ^mins
43	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	361,048	182,910	1.97	12 ^hrs 10 ^mins
44	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	344,487	229,736	1.50	16 ^hrs 0 ^mins
45	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	283,934	215,243	1.32	18 ^hrs 12 ^mins
46	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	256,674	190,388	1.35	17 ^hrs 48 ^mins
47	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	241,512	195,896	1.23	19 ^hrs 28 ^mins
48	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	178,948	186,071	0.96	24 ^hrs 57 ^mins
49	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	145,018	172,650	0.84	28 ^hrs 34 ^mins
50	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	134,667	125,550	1.07	22 ^hrs 23 ^mins
51	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	82,892	143,131	0.58	41 ^hrs 26 ^mins

Research: COVID-19 Folding Project #13435

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13435

GPU PPD Averages

Research: COVID-19 Folding Project #13435

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages