PROJECT #16490 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: 65,393

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 4,965,901 134,017 37.05 1 hrs 39 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,609,579 129,666 35.55 1 hrs 41 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,059,124 122,459 33.15 1 hrs 43 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,714,903 118,780 31.28 1 hrs 46 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,342,048 117,648 28.41 1 hrs 51 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,289,071 116,711 28.18 1 hrs 51 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,018,221 113,709 26.54 1 hrs 54 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,993,708 113,837 26.30 1 hrs 55 mins
9 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,869,871 112,935 25.41 1 hrs 57 mins
10 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,771,787 110,371 25.11 1 hrs 57 mins
11 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 2,547,818 108,155 23.56 1 hrs 1 mins
12 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,373,134 105,724 22.45 1 hrs 4 mins
13 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,316,313 102,296 22.64 1 hrs 4 mins
14 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,231,878 101,637 21.96 1 hrs 6 mins
15 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,224,587 103,109 21.58 1 hrs 7 mins
16 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,165,901 101,057 21.43 1 hrs 7 mins
17 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,061,046 100,387 20.53 1 hrs 10 mins
18 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,925,435 98,263 19.59 1 hrs 13 mins
19 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A]
Nvidia TU106 1,905,759 98,036 19.44 1 hrs 14 mins
20 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 1,871,049 97,450 19.20 1 hrs 15 mins
21 GeForce RTX 2080 Mobile
TU104M [GeForce RTX 2080 Mobile]
Nvidia TU104M 1,786,230 96,120 18.58 1 hrs 17 mins
22 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,770,543 95,197 18.60 1 hrs 17 mins
23 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,707,171 93,232 18.31 1 hrs 19 mins
24 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,675,203 93,818 17.86 1 hrs 21 mins
25 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,552,111 91,402 16.98 1 hrs 25 mins
26 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,550,999 91,720 16.91 1 hrs 25 mins
27 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,505,073 90,808 16.57 1 hrs 27 mins
28 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,258,752 85,451 14.73 2 hrs 38 mins
29 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,247,067 84,862 14.70 2 hrs 38 mins
30 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,233,130 84,635 14.57 2 hrs 39 mins
31 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,121,603 82,596 13.58 2 hrs 46 mins
32 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,028,574 79,606 12.92 2 hrs 51 mins
33 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,012,825 79,341 12.77 2 hrs 53 mins
34 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 927,099 77,190 12.01 2 hrs 60 mins
35 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 808,967 72,757 11.12 2 hrs 10 mins
36 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 703,082 69,687 10.09 2 hrs 23 mins
37 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 643,538 67,894 9.48 3 hrs 32 mins
38 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 605,423 67,010 9.03 3 hrs 39 mins
39 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 596,089 65,716 9.07 3 hrs 39 mins
40 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 507,844 62,919 8.07 3 hrs 58 mins
41 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 504,000 62,074 8.12 3 hrs 57 mins
42 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 489,869 61,244 8.00 3 hrs 0 mins
43 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 435,816 60,133 7.25 3 hrs 19 mins
44 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 415,060 58,981 7.04 3 hrs 25 mins
45 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 391,694 25,688 15.25 2 hrs 34 mins
46 P106-100
GP106 [P106-100]
Nvidia GP106 344,996 55,420 6.23 4 hrs 51 mins
47 GeForce GTX 1050 Ti
GP107 [GeForce GTX 1050 Ti] 2138
Nvidia GP107 308,592 53,565 5.76 4 hrs 10 mins
48 Tesla K20C
GK110 [Tesla K20C] 3524
Nvidia GK110 279,036 51,955 5.37 4 hrs 28 mins
49 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 278,943 68,226 4.09 6 hrs 52 mins
50 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 278,847 52,001 5.36 4 hrs 29 mins
51 P106-090
GP106 [P106-090]
Nvidia GP106 267,193 51,004 5.24 5 hrs 35 mins
52 T600
TU117GL [T600]
Intel TU117GL 229,261 48,559 4.72 5 hrs 5 mins
53 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 209,436 46,768 4.48 5 hrs 22 mins
54 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 200,595 45,862 4.37 5 hrs 29 mins
55 GeForce GTX 690
GK104 [GeForce GTX 690] 3130
Nvidia GK104 155,781 39,428 3.95 6 hrs 4 mins
56 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 115,573 38,470 3.00 8 hrs 59 mins
57 GTX 650 Ti Boost
GK106 [GTX 650 Ti Boost]
Nvidia GK106 70,326 27,479 2.56 9 hrs 23 mins
58 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 61,406 26,244 2.34 10 hrs 15 mins
59 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 57,099 28,702 1.99 12 hrs 4 mins
60 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 26,596 23,756 1.12 21 hrs 26 mins
61 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 25,873 23,404 1.11 22 hrs 43 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