PROJECT #18116 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

18110/5: simulation for the complex of KRas(G12D)-GDP-KRpep-2d, with the initial structure of peptide ligand in the known binding position, exploring the binding dynamics of the complex and binding poses. 18111/6: binding simulation for the complex of KRas(G12D)-GDP-KRpep-2d, with the initial structure of peptide ligand 35A away from the protein center, exploring if the correct binding pose will be observed through the simulation. 18112-18114: binding simulation for the complex of KRas(G12D)-GDP-peptide, the binding pocket and binding pose is unknown.

We start with 100 randomly sampled initial structures, in each structure, the ligand center is 40A away from the protein center, with random direction and rotation.

The simulation is aimed to identify potential binding pocket and binding poses of the peptide.

The interactions between KRas protein and the peptide would provide insights in designing small molecules that bind with KRas. This is a project run by Roivant Sciences (formerly Silicon Therapeutics) as was officially announced in this press release: https://foldingathome.org/2021/04/20/maximizing-the-impact-of-foldinghome-by-engaging-industry-collaborators/ All data is being made publicly available in real time at https://console.cloud.google.com/storage/browser/stxfah-bucket.

PROJECT INFO

Manager(s): Rafal Wiewiora

Institution: Roivant Sciences (Silicon Therapeutics)

Project URL: roivant.com

PROJECT WORK UNIT SUMMARY

Atoms: 52,212

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 23 May 2022 03:34:40

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 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	5,047,197	321,432	15.70	2 ^hrs 32 ^mins
2	GeForce RTX 3080 Lite Hash Rate GA102 [GeForce RTX 3080 Lite Hash Rate]	Nvidia	GA102	4,980,115	317,464	15.69	2 ^hrs 32 ^mins
3	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	4,700,042	310,227	15.15	2 ^hrs 35 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	3,709,021	290,616	12.76	2 ^hrs 53 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,144,300	274,993	11.43	2 ^hrs 6 ^mins
6	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	3,133,127	275,699	11.36	2 ^hrs 7 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,089,726	273,759	11.29	2 ^hrs 8 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,042,037	272,475	11.16	2 ^hrs 9 ^mins
9	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	3,012,135	259,899	11.59	2 ^hrs 4 ^mins
10	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,600,914	258,403	10.07	2 ^hrs 23 ^mins
11	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	2,600,206	258,808	10.05	2 ^hrs 23 ^mins
12	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	2,479,947	253,960	9.77	2 ^hrs 27 ^mins
13	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,460,698	253,741	9.70	2 ^hrs 28 ^mins
14	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,269,940	246,655	9.20	3 ^hrs 36 ^mins
15	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,226,231	242,577	9.18	3 ^hrs 37 ^mins
16	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,195,800	244,761	8.97	3 ^hrs 41 ^mins
17	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,779,373	227,565	7.82	3 ^hrs 4 ^mins
18	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,730,618	225,974	7.66	3 ^hrs 8 ^mins
19	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,668,200	222,750	7.49	3 ^hrs 12 ^mins
20	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,354,111	207,770	6.52	4 ^hrs 41 ^mins
21	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,157,210	196,596	5.89	4 ^hrs 5 ^mins
22	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,083,945	193,512	5.60	4 ^hrs 17 ^mins
23	RTX A2000 Mobile GA107GLM [RTX A2000 Mobile]	Nvidia	GA107GLM	807,042	175,696	4.59	5 ^hrs 13 ^mins
24	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	744,821	171,173	4.35	6 ^hrs 31 ^mins
25	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	708,407	169,026	4.19	6 ^hrs 44 ^mins
26	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	620,313	160,611	3.86	6 ^hrs 13 ^mins
27	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	380,764	133,342	2.86	8 ^hrs 24 ^mins
28	GeForce GTX 680 GK104 [GeForce GTX 680] 3250	Nvidia	GK104	228,030	115,063	1.98	12 ^hrs 7 ^mins
29	GeForce GT 1030 GP108 [GeForce GT 1030] 1127	Nvidia	GP108	122,525	93,528	1.31	18 ^hrs 19 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 23 May 2022 03:34:40

Rank Project	CPU Model	Logical Processors (LP)	PPD-PLP AVG PPD per 1 LP	ALL LP-PPD (Estimated)	Make

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