PROJECT #16488 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Kinases are a major target for a variety of cancer therapies, but their mechanism of action is relatively unknown at a detailed atomic level, preventing us from understanding and optimizing known inhibitors. 

One example is the Serine/Threonine Kinase RIPK2. RIPK2 inhibition is useful for cancer targeting as it prevents RIPK2 from binding a protein partner named XIAP. In fact, there are already 3 known inhibitors that bind to RIPK2 and prevent RIPK2-XIAP binding! However, it remains difficult to optimize these ligands for clinical purposes because we do not understand how any of these three inhibitors actually act on RIPK2 to prevent XIAP binding behavior. 

These four projects are simulating RIPK2 by itself and bound to each of the three inhibitors, with the hope that this will reveal a more detailed mechanism of how each inhibitor works to prevent XIAP binding. As a bonus, this will help reveal how RIPK2 *binds* XIAP (also unknown)! 

In this set of projects we are studying the following systems:

    16466 – RIPK2

    16467 – RIPK2:CSLP43 inhibitor-bound complex

    16468 – RIPK2:CSLP48 inhibitor-bound complex

    16469 – RIPK2:GSK583 inhibitor-bound complex

    16470 – RIPK2:WEHI-345 inhibitor-bound complex

    16471 – RIPK2:BI inhibitor-bound complex

    16488 – RIPK2:BI inhibitor-bound complex (alt configuration)

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

Project URL: http://sukritsingh.github.io/

PROJECT WORK UNIT SUMMARY

Atoms: 65,411

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 03 December 2021 04:36:11

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 4,945,195 128,986 38.34 1 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,505,538 122,944 36.65 1 hrs 39 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,338,037 122,820 35.32 1 hrs 41 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,663,199 113,873 32.17 1 hrs 45 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,332,154 112,452 29.63 1 hrs 49 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 2,971,785 108,257 27.45 1 hrs 52 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,824,694 106,178 26.60 1 hrs 54 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,730,823 105,514 25.88 1 hrs 56 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,616,478 103,599 25.26 1 hrs 57 mins
10 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,539,478 102,872 24.69 1 hrs 58 mins
11 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,433,983 102,088 23.84 1 hrs 0 mins
12 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,430,282 101,827 23.87 1 hrs 0 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,247,331 98,914 22.72 1 hrs 3 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,154,064 97,935 21.99 1 hrs 5 mins
15 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,147,821 96,989 22.14 1 hrs 5 mins
16 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,130,021 96,785 22.01 1 hrs 5 mins
17 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 1,979,624 94,743 20.89 1 hrs 9 mins
18 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,877,097 94,169 19.93 1 hrs 12 mins
19 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,610,600 88,705 18.16 1 hrs 19 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,497,045 86,910 17.23 1 hrs 24 mins
21 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,466,710 86,296 17.00 1 hrs 25 mins
22 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,429,966 85,086 16.81 1 hrs 26 mins
23 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,336,236 83,491 16.00 1 hrs 30 mins
24 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,224,474 81,290 15.06 2 hrs 36 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,023,860 76,266 13.42 2 hrs 47 mins
26 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 924,491 73,867 12.52 2 hrs 55 mins
27 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 832,760 71,422 11.66 2 hrs 4 mins
28 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 650,902 65,390 9.95 2 hrs 25 mins
29 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 647,933 65,667 9.87 2 hrs 26 mins
30 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 574,659 63,174 9.10 3 hrs 38 mins
31 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 542,898 62,207 8.73 3 hrs 45 mins
32 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 505,970 60,434 8.37 3 hrs 52 mins
33 Quadro P2200
GP106GL [Quadro P2200]
Nvidia GP106GL 491,943 59,784 8.23 3 hrs 55 mins
34 GeForce GTX 1060 Mobile
GP106M [GeForce GTX 1060 Mobile]
Nvidia GP106M 450,706 58,072 7.76 3 hrs 6 mins
35 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 428,438 53,553 8.00 3 hrs 60 mins
36 P104-100
GP104 [P104-100]
Nvidia GP104 422,241 56,723 7.44 3 hrs 13 mins
37 P106-100
GP106 [P106-100]
Nvidia GP106 326,416 52,135 6.26 4 hrs 50 mins
38 P106-090
GP106 [P106-090]
Nvidia GP106 236,778 46,952 5.04 5 hrs 46 mins
39 Quadro K5000
GK104 [Quadro K5000]
Nvidia GK104 207,719 45,045 4.61 5 hrs 12 mins
40 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 204,855 44,421 4.61 5 hrs 12 mins
41 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 187,378 42,861 4.37 5 hrs 29 mins
42 GeForce GTX 690
GK104 [GeForce GTX 690] 3130
Nvidia GK104 181,515 43,029 4.22 6 hrs 41 mins
43 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 103,610 35,488 2.92 8 hrs 13 mins
44 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 34,441 24,161 1.43 17 hrs 50 mins
45 GeForce GTX 560 Ti
GF114 [GeForce GTX 560 Ti]
Nvidia GF114 27,830 23,086 1.21 20 hrs 55 mins
46 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 25,006 22,270 1.12 21 hrs 22 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 03 December 2021 04:36:11

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