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 Monday, 27 September 2021 14:58:28

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 5,270,201 141,019 37.37 1 hrs 39 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,689,748 132,572 35.38 1 hrs 41 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,453,639 132,208 33.69 1 hrs 43 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,406,515 131,340 33.55 1 hrs 43 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,698,696 125,324 29.51 1 hrs 49 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,651,885 125,993 28.98 1 hrs 50 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,398,080 122,293 27.79 1 hrs 52 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,781,941 113,931 24.42 1 hrs 59 mins
9 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,651,852 113,512 23.36 1 hrs 2 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,298,363 107,991 21.28 1 hrs 8 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,260,438 107,300 21.07 1 hrs 8 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,260,105 107,545 21.02 1 hrs 9 mins
13 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,069,624 104,184 19.87 1 hrs 12 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,063,423 103,069 20.02 1 hrs 12 mins
15 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,032,040 103,448 19.64 1 hrs 13 mins
16 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,023,513 103,614 19.53 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 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,730,264 98,111 17.64 1 hrs 22 mins
20 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,683,388 96,866 17.38 1 hrs 23 mins
21 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,678,540 95,745 17.53 1 hrs 22 mins
22 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 1,650,392 96,351 17.13 1 hrs 24 mins
23 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,619,726 96,264 16.83 1 hrs 26 mins
24 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,546,031 94,589 16.34 1 hrs 28 mins
25 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
26 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,313,510 89,695 14.64 2 hrs 38 mins
27 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,160,263 85,801 13.52 2 hrs 46 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,114,143 84,966 13.11 2 hrs 50 mins
29 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,073,317 71,659 14.98 2 hrs 36 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,054,142 82,398 12.79 2 hrs 53 mins
31 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,039,537 82,168 12.65 2 hrs 54 mins
32 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 884,170 78,536 11.26 2 hrs 8 mins
33 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 734,092 73,650 9.97 2 hrs 24 mins
34 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 659,287 71,611 9.21 3 hrs 36 mins
35 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 603,290 69,064 8.74 3 hrs 45 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 592,035 68,658 8.62 3 hrs 47 mins
37 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 591,638 68,802 8.60 3 hrs 47 mins
38 P104-100
GP104 [P104-100]
Nvidia GP104 472,013 63,734 7.41 3 hrs 14 mins
39 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 418,238 53,833 7.77 3 hrs 5 mins
40 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 407,045 61,107 6.66 4 hrs 36 mins
41 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 404,419 60,700 6.66 4 hrs 36 mins
42 P106-100
GP106 [P106-100]
Nvidia GP106 384,347 59,353 6.48 4 hrs 42 mins
43 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 328,957 56,957 5.78 4 hrs 9 mins
44 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 253,091 51,750 4.89 5 hrs 54 mins
45 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 193,344 47,345 4.08 6 hrs 53 mins
46 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 173,878 42,181 4.12 6 hrs 49 mins
47 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 161,139 33,380 4.83 5 hrs 58 mins
48 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 116,972 40,014 2.92 8 hrs 13 mins
49 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 114,678 39,990 2.87 8 hrs 22 mins
50 GeForce GTX 960M
GM107 [GeForce GTX 960M] 1439
Nvidia GM107 98,022 33,673 2.91 8 hrs 15 mins
51 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 79,924 35,382 2.26 11 hrs 37 mins
52 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 25,945 24,174 1.07 22 hrs 22 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 14:58:28

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