PROJECT #16489 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) 16489 – RIPK2:BI inhibitor-bound complex (alt configuration 2) 16490 – RIPK2:NVS 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: 65,408

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 03 October 2022 12:16:42

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 5,187,568 138,041 37.58 1 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,908,937 133,987 36.64 1 hrs 39 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,625,652 129,872 35.62 1 hrs 40 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,927,656 123,869 31.71 1 hrs 45 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,401,708 120,050 28.34 1 hrs 51 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,368,679 119,501 28.19 1 hrs 51 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,279,713 118,448 27.69 1 hrs 52 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,104,627 117,141 26.50 1 hrs 54 mins
9 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,994,410 116,063 25.80 1 hrs 56 mins
10 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,880,213 113,754 25.32 1 hrs 57 mins
11 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,519,796 108,967 23.12 1 hrs 2 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,456,786 107,647 22.82 1 hrs 3 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,243,012 104,947 21.37 1 hrs 7 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,242,387 104,944 21.37 1 hrs 7 mins
15 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,165,499 103,815 20.86 1 hrs 9 mins
16 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,112,429 97,931 21.57 1 hrs 7 mins
17 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A]
Nvidia TU106 2,000,647 100,877 19.83 1 hrs 13 mins
18 GeForce RTX 2070 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2070 SUPER Mobile / Max-Q]
Nvidia TU104M 1,961,280 99,880 19.64 1 hrs 13 mins
19 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,924,817 99,658 19.31 1 hrs 15 mins
20 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 1,858,832 98,966 18.78 1 hrs 17 mins
21 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,820,151 97,943 18.58 1 hrs 17 mins
22 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,664,192 94,304 17.65 1 hrs 22 mins
23 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,640,830 88,724 18.49 1 hrs 18 mins
24 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,599,436 93,990 17.02 1 hrs 25 mins
25 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,549,995 93,069 16.65 1 hrs 26 mins
26 GeForce RTX 2080 Mobile
TU104M [GeForce RTX 2080 Mobile]
Nvidia TU104M 1,478,570 92,360 16.01 1 hrs 30 mins
27 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,454,345 91,155 15.95 2 hrs 30 mins
28 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,451,253 88,536 16.39 1 hrs 28 mins
29 GeForce RTX 3080 12GB
GA102 [GeForce RTX 3080 12GB]
Nvidia GA102 1,430,325 88,554 16.15 1 hrs 29 mins
30 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,370,071 88,463 15.49 2 hrs 33 mins
31 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,296,182 87,452 14.82 2 hrs 37 mins
32 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,177,545 84,833 13.88 2 hrs 44 mins
33 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,142,228 83,942 13.61 2 hrs 46 mins
34 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,101,154 83,011 13.27 2 hrs 49 mins
35 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q]
Nvidia TU106M 1,012,946 80,895 12.52 2 hrs 55 mins
36 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,011,744 79,212 12.77 2 hrs 53 mins
37 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 980,637 79,646 12.31 2 hrs 57 mins
38 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 832,152 74,489 11.17 2 hrs 9 mins
39 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 803,120 74,810 10.74 2 hrs 14 mins
40 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 626,347 67,622 9.26 3 hrs 35 mins
41 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 624,015 68,635 9.09 3 hrs 38 mins
42 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 612,122 68,020 9.00 3 hrs 40 mins
43 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 603,667 67,976 8.88 3 hrs 42 mins
44 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 585,309 66,810 8.76 3 hrs 44 mins
45 Quadro P2200
GP106GL [Quadro P2200]
Nvidia GP106GL 541,643 65,614 8.25 3 hrs 54 mins
46 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 488,911 61,576 7.94 3 hrs 1 mins
47 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 473,614 62,403 7.59 3 hrs 10 mins
48 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 425,340 60,171 7.07 3 hrs 24 mins
49 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 363,686 29,030 12.53 2 hrs 55 mins
50 P106-100
GP106 [P106-100]
Nvidia GP106 344,013 56,183 6.12 4 hrs 55 mins
51 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 321,385 55,330 5.81 4 hrs 8 mins
52 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 301,851 54,152 5.57 4 hrs 18 mins
53 GeForce GTX 1050 Ti
GP107 [GeForce GTX 1050 Ti] 2138
Nvidia GP107 297,780 52,579 5.66 4 hrs 14 mins
54 GeForce GTX 980M
GM204 [GeForce GTX 980M] 3189
Nvidia GM204 297,667 53,744 5.54 4 hrs 20 mins
55 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 243,535 49,940 4.88 5 hrs 55 mins
56 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 207,934 47,295 4.40 5 hrs 28 mins
57 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 206,632 47,203 4.38 5 hrs 29 mins
58 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 194,123 46,545 4.17 6 hrs 45 mins
59 GeForce GTX 690
GK104 [GeForce GTX 690] 3130
Nvidia GK104 190,608 46,468 4.10 6 hrs 51 mins
60 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 166,577 43,748 3.81 6 hrs 18 mins
61 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 117,226 39,373 2.98 8 hrs 4 mins
62 GeForce GTX 660
GK106 [GeForce GTX 660]
Nvidia GK106 112,700 38,749 2.91 8 hrs 15 mins
63 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 108,247 38,290 2.83 8 hrs 29 mins
64 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 91,075 36,067 2.53 10 hrs 30 mins
65 Quadro M2000
GM206GL [Quadro M2000]
Nvidia GM206GL 87,600 35,066 2.50 10 hrs 36 mins
66 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 45,958 27,853 1.65 15 hrs 33 mins
67 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 43,019 27,484 1.57 15 hrs 20 mins
68 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 27,709 24,103 1.15 21 hrs 53 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 03 October 2022 12:16:42

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