PROJECT #16470 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

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

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

PROJECT WORK UNIT SUMMARY

Atoms: 44,354

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 September 2021 17:59:06

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 4,480,186 99,815 44.88 1 hrs 32 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,230,582 96,138 44.01 1 hrs 33 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,156,460 97,453 42.65 1 hrs 34 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,003,894 96,626 41.44 1 hrs 35 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,506,807 92,145 38.06 1 hrs 38 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,353,693 90,529 37.05 1 hrs 39 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,169,704 89,219 35.53 1 hrs 41 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,679,199 84,004 31.89 1 hrs 45 mins
9 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,464,330 81,962 30.07 1 hrs 48 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,202,238 78,876 27.92 1 hrs 52 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,157,147 78,682 27.42 1 hrs 53 mins
12 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,117,948 78,414 27.01 1 hrs 53 mins
13 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,993,856 76,598 26.03 1 hrs 55 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 1,966,625 75,628 26.00 1 hrs 55 mins
15 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 1,913,834 75,565 25.33 1 hrs 57 mins
16 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,904,833 75,618 25.19 1 hrs 57 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,788,909 73,669 24.28 1 hrs 59 mins
18 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,776,826 74,034 24.00 1 hrs 60 mins
19 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,706,674 73,087 23.35 1 hrs 2 mins
20 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,675,980 71,708 23.37 1 hrs 2 mins
21 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,657,153 72,226 22.94 1 hrs 3 mins
22 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 1,578,158 71,363 22.11 1 hrs 5 mins
23 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,513,825 69,921 21.65 1 hrs 7 mins
24 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 1,497,996 69,436 21.57 1 hrs 7 mins
25 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,300,912 66,317 19.62 1 hrs 13 mins
26 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,107,833 61,533 18.00 1 hrs 20 mins
27 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,096,428 62,707 17.48 1 hrs 22 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,086,490 62,449 17.40 1 hrs 23 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,058,308 62,056 17.05 1 hrs 24 mins
30 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 918,545 58,677 15.65 2 hrs 32 mins
31 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 738,406 54,956 13.44 2 hrs 47 mins
32 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 685,763 53,848 12.74 2 hrs 53 mins
33 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 643,595 52,518 12.25 2 hrs 58 mins
34 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 593,858 51,702 11.49 2 hrs 5 mins
35 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 571,722 50,952 11.22 2 hrs 8 mins
36 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 529,503 49,224 10.76 2 hrs 14 mins
37 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 479,913 47,690 10.06 2 hrs 23 mins
38 P104-100
GP104 [P104-100]
Nvidia GP104 333,827 42,467 7.86 3 hrs 3 mins
39 P106-100
GP106 [P106-100]
Nvidia GP106 264,787 39,212 6.75 4 hrs 33 mins
40 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 248,099 38,231 6.49 4 hrs 42 mins
41 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 234,029 37,627 6.22 4 hrs 52 mins
42 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 184,293 33,203 5.55 4 hrs 19 mins
43 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 177,237 34,118 5.19 5 hrs 37 mins
44 GeForce GTX 960M
GM107 [GeForce GTX 960M] 1439
Nvidia GM107 121,589 30,139 4.03 6 hrs 57 mins
45 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 112,898 28,402 3.98 6 hrs 2 mins
46 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 105,654 28,849 3.66 7 hrs 33 mins
47 GRID M40
GM107GL [GRID M40]
Nvidia GM107GL 89,617 27,345 3.28 7 hrs 19 mins
48 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 77,844 25,953 3.00 8 hrs 0 mins
49 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 40,997 20,957 1.96 12 hrs 16 mins
50 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 27,949 18,663 1.50 16 hrs 2 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 17:59:06

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