PROJECT #18111 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

18110: 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: 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: Beta

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 03 October 2022 12:16:30

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	4,963,193	320,359	15.49	2 ^hrs 33 ^mins
2	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,651,788	314,014	14.81	2 ^hrs 37 ^mins
3	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,598,519	258,797	10.04	2 ^hrs 23 ^mins
4	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,335,081	251,345	9.29	3 ^hrs 35 ^mins
5	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,307,531	205,883	6.35	4 ^hrs 47 ^mins
6	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	895,262	181,518	4.93	5 ^hrs 52 ^mins
7	GeForce GTX 960 GM206 [GeForce GTX 960] 2308	Nvidia	GM206	326,897	129,479	2.52	10 ^hrs 30 ^mins
8	GeForce GT 1030 GP108 [GeForce GT 1030] 1127	Nvidia	GP108	37,822	67,000	0.56	43 ^hrs 31 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA