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: Beta

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 03 December 2021 04:36:11

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 5,247,175 137,451 38.17 1 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,816,311 132,041 36.48 1 hrs 39 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 3,790,872 122,626 30.91 1 hrs 47 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,546,015 117,835 30.09 1 hrs 48 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,176,065 115,818 27.42 1 hrs 53 mins
6 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,964,438 113,225 26.18 1 hrs 55 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,859,988 112,104 25.51 1 hrs 56 mins
8 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,762,766 110,708 24.96 1 hrs 58 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,486,873 106,498 23.35 1 hrs 2 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,358,382 104,980 22.47 1 hrs 4 mins
11 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,182,909 101,709 21.46 1 hrs 7 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,162,613 101,624 21.28 1 hrs 8 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,971,242 99,289 19.85 1 hrs 13 mins
14 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 1,874,520 97,631 19.20 1 hrs 15 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,754,802 95,302 18.41 1 hrs 18 mins
16 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,667,667 90,718 18.38 1 hrs 18 mins
17 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 1,626,804 80,691 20.16 1 hrs 11 mins
18 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,624,371 92,740 17.52 1 hrs 22 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,550,999 91,720 16.91 1 hrs 25 mins
20 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,505,073 90,808 16.57 1 hrs 27 mins
21 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,346,819 87,293 15.43 2 hrs 33 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,271,310 85,833 14.81 2 hrs 37 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,108,905 82,141 13.50 2 hrs 47 mins
24 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,099,887 81,319 13.53 2 hrs 46 mins
25 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 989,660 78,648 12.58 2 hrs 54 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 906,476 76,196 11.90 2 hrs 1 mins
27 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 601,922 66,876 9.00 3 hrs 40 mins
28 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 532,317 63,747 8.35 3 hrs 52 mins
29 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 514,937 63,414 8.12 3 hrs 57 mins
30 P106-100
GP106 [P106-100]
Nvidia GP106 344,996 55,420 6.23 4 hrs 51 mins
31 P106-090
GP106 [P106-090]
Nvidia GP106 253,498 50,138 5.06 5 hrs 45 mins
32 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 200,328 45,728 4.38 5 hrs 29 mins
33 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 60,990 26,126 2.33 10 hrs 17 mins
34 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 26,596 23,756 1.12 21 hrs 26 mins
35 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 25,713 23,238 1.11 22 hrs 41 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 03 December 2021 04:36:11

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