PROJECT #16491 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 16491 – RIPK2 apo from the GSK bound structure 16492 – RIPK2 apo fro the BI bound structure.

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

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

PROJECT WORK UNIT SUMMARY

Atoms: 45,123

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 June 2022 11:45:26

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 4,726,919 95,897 49.29 0 hrs 29 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 3,924,177 88,093 44.55 1 hrs 32 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 3,675,192 85,133 43.17 1 hrs 33 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,669,447 88,096 41.65 1 hrs 35 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 2,939,074 81,362 36.12 1 hrs 40 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 2,913,147 81,288 35.84 1 hrs 40 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,908,740 81,536 35.67 1 hrs 40 mins
8 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,747,574 83,368 32.96 1 hrs 44 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,454,573 76,264 32.19 1 hrs 45 mins
10 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 2,379,464 76,299 31.19 1 hrs 46 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,101,174 73,814 28.47 1 hrs 51 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,008,998 72,267 27.80 1 hrs 52 mins
13 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 1,947,656 71,336 27.30 1 hrs 53 mins
14 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,934,649 71,654 27.00 1 hrs 53 mins
15 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A]
Nvidia TU106 1,874,869 70,377 26.64 1 hrs 54 mins
16 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,866,877 70,847 26.35 1 hrs 55 mins
17 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,858,782 70,362 26.42 1 hrs 55 mins
18 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 1,808,351 66,476 27.20 1 hrs 53 mins
19 GeForce RTX 2070 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2070 SUPER Mobile / Max-Q]
Nvidia TU104M 1,794,660 68,546 26.18 1 hrs 55 mins
20 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,779,394 70,022 25.41 1 hrs 57 mins
21 GeForce RTX 3060
GA104 [GeForce RTX 3060]
Nvidia GA104 1,528,249 65,446 23.35 1 hrs 2 mins
22 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,510,262 65,264 23.14 1 hrs 2 mins
23 GeForce RTX 2070
TU106 [GeForce RTX 2070]
Nvidia TU106 1,498,567 65,909 22.74 1 hrs 3 mins
24 Tesla P100 16GB
GP100GL [Tesla P100 16GB] 9340
Nvidia GP100GL 1,480,065 65,095 22.74 1 hrs 3 mins
25 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,470,322 64,954 22.64 1 hrs 4 mins
26 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,448,389 65,379 22.15 1 hrs 5 mins
27 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,421,748 64,176 22.15 1 hrs 5 mins
28 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 1,310,647 62,689 20.91 1 hrs 9 mins
29 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,092,048 58,616 18.63 1 hrs 17 mins
30 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,078,934 59,103 18.26 1 hrs 19 mins
31 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 992,869 56,856 17.46 1 hrs 22 mins
32 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 942,443 56,097 16.80 1 hrs 26 mins
33 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 890,179 54,646 16.29 1 hrs 28 mins
34 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 824,892 52,973 15.57 2 hrs 32 mins
35 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 811,552 52,518 15.45 2 hrs 33 mins
36 Quadro P4000
GP104GL [Quadro P4000]
Nvidia GP104GL 718,432 51,335 13.99 2 hrs 43 mins
37 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 624,521 48,307 12.93 2 hrs 51 mins
38 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 586,460 47,679 12.30 2 hrs 57 mins
39 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 547,997 46,754 11.72 2 hrs 3 mins
40 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 493,768 45,062 10.96 2 hrs 11 mins
41 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 478,292 44,795 10.68 2 hrs 15 mins
42 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 405,846 42,405 9.57 3 hrs 30 mins
43 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 400,726 42,360 9.46 3 hrs 32 mins
44 P104-100
GP104 [P104-100]
Nvidia GP104 314,029 39,254 8.00 3 hrs 0 mins
45 GeForce GTX 1050 Ti
GP107 [GeForce GTX 1050 Ti] 2138
Nvidia GP107 287,905 37,807 7.62 3 hrs 9 mins
46 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 230,991 35,441 6.52 4 hrs 41 mins
47 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 227,025 35,210 6.45 4 hrs 43 mins
48 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 201,062 33,386 6.02 4 hrs 59 mins
49 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 190,982 32,824 5.82 4 hrs 7 mins
50 T600
TU117GL [T600]
Intel TU117GL 182,007 32,652 5.57 4 hrs 18 mins
51 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 173,944 31,946 5.44 4 hrs 24 mins
52 GeForce GTX 690
GK104 [GeForce GTX 690] 3130
Nvidia GK104 165,262 31,723 5.21 5 hrs 36 mins
53 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 109,595 27,074 4.05 6 hrs 56 mins
54 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 107,450 27,255 3.94 6 hrs 5 mins
55 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 104,826 27,136 3.86 6 hrs 13 mins
56 GeForce GTX 660
GK106 [GeForce GTX 660]
Nvidia GK106 101,331 26,699 3.80 6 hrs 19 mins
57 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 77,817 24,543 3.17 8 hrs 34 mins
58 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 38,198 19,321 1.98 12 hrs 8 mins
59 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 25,781 17,059 1.51 16 hrs 53 mins
60 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 24,026 16,501 1.46 16 hrs 29 mins
61 GeForce GT 710
GK208B [GeForce GT 710] 366
Nvidia GK208B 8,203 11,019 0.74 32 hrs 14 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 June 2022 11:45:26

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