PROJECT #16471 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.

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

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

PROJECT WORK UNIT SUMMARY

Atoms: 65,250

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 04 December 2022 18:13:28

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 5,168,032 140,029 36.91 0 hrs 39 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,829,106 135,238 35.71 0 hrs 40 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,415,574 132,191 33.40 0 hrs 43 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,281,569 128,303 33.37 0 hrs 43 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,844,523 126,748 30.33 0 hrs 47 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,833,929 127,820 29.99 0 hrs 48 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,450,538 123,009 28.05 0 hrs 51 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,819,666 114,747 24.57 0 hrs 59 mins
9 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,623,850 112,989 23.22 1 hrs 2 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,463,960 110,241 22.35 1 hrs 4 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,322,100 108,099 21.48 1 hrs 7 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,321,128 108,394 21.41 1 hrs 7 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,218,996 106,812 20.77 1 hrs 9 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,098,842 103,775 20.22 1 hrs 11 mins
15 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,069,624 104,184 19.87 1 hrs 12 mins
16 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,011,803 103,396 19.46 1 hrs 14 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,757,713 98,872 17.78 1 hrs 21 mins
18 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 1,741,306 98,755 17.63 1 hrs 22 mins
19 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,693,007 96,334 17.57 1 hrs 22 mins
20 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,680,305 96,748 17.37 1 hrs 23 mins
21 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 1,650,392 96,351 17.13 1 hrs 24 mins
22 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,643,299 96,756 16.98 1 hrs 25 mins
23 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,643,223 96,995 16.94 1 hrs 25 mins
24 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,632,231 96,097 16.99 1 hrs 25 mins
25 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,536,766 94,401 16.28 1 hrs 28 mins
26 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,532,968 94,297 16.26 1 hrs 29 mins
27 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,483,590 93,276 15.91 2 hrs 31 mins
28 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,385,874 91,217 15.19 2 hrs 35 mins
29 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,176,303 86,239 13.64 2 hrs 46 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,081,260 83,565 12.94 2 hrs 51 mins
31 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,056,170 82,348 12.83 2 hrs 52 mins
32 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 906,899 62,695 14.47 2 hrs 40 mins
33 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 890,740 78,725 11.31 2 hrs 7 mins
34 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 768,786 58,830 13.07 2 hrs 50 mins
35 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 734,092 73,650 9.97 2 hrs 24 mins
36 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 700,867 73,013 9.60 3 hrs 30 mins
37 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 603,353 69,063 8.74 3 hrs 45 mins
38 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 589,562 68,689 8.58 3 hrs 48 mins
39 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 586,836 68,641 8.55 3 hrs 48 mins
40 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 514,892 65,736 7.83 3 hrs 4 mins
41 P104-100
GP104 [P104-100]
Nvidia GP104 472,013 63,734 7.41 3 hrs 14 mins
42 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 418,238 53,833 7.77 3 hrs 5 mins
43 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 407,045 61,107 6.66 4 hrs 36 mins
44 P106-100
GP106 [P106-100]
Nvidia GP106 384,347 59,353 6.48 4 hrs 42 mins
45 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 368,623 58,668 6.28 4 hrs 49 mins
46 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 310,039 55,662 5.57 4 hrs 19 mins
47 P106-090
GP106 [P106-090]
Nvidia GP106 261,017 52,296 4.99 5 hrs 49 mins
48 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 253,091 51,750 4.89 5 hrs 54 mins
49 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 246,434 51,482 4.79 5 hrs 1 mins
50 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 221,884 49,739 4.46 5 hrs 23 mins
51 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 214,050 48,984 4.37 5 hrs 30 mins
52 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 193,344 47,345 4.08 6 hrs 53 mins
53 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 173,878 42,181 4.12 6 hrs 49 mins
54 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 150,476 34,704 4.34 6 hrs 32 mins
55 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 141,331 42,579 3.32 7 hrs 14 mins
56 Quadro K5000
GK104 [Quadro K5000]
Nvidia GK104 125,861 41,369 3.04 8 hrs 53 mins
57 GRID M40
GM107GL [GRID M40]
Nvidia GM107GL 121,719 40,872 2.98 8 hrs 4 mins
58 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 116,972 40,014 2.92 8 hrs 13 mins
59 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 114,238 39,910 2.86 8 hrs 23 mins
60 GeForce GTX 960M
GM107 [GeForce GTX 960M] 1439
Nvidia GM107 98,022 33,673 2.91 8 hrs 15 mins
61 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 79,961 35,382 2.26 11 hrs 37 mins
62 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 25,951 24,178 1.07 22 hrs 22 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 04 December 2022 18:13:28

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