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: 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 5,387,498 140,645 38.31 1 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,866,808 134,883 36.08 1 hrs 40 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,629,755 122,913 29.53 1 hrs 49 mins
4 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,628,563 122,831 29.54 1 hrs 49 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,255,334 118,878 27.38 1 hrs 53 mins
6 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,147,714 115,879 27.16 1 hrs 53 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,064,722 116,998 26.19 1 hrs 55 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,994,494 115,518 25.92 1 hrs 56 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,604,520 110,201 23.63 1 hrs 1 mins
10 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 2,495,848 72,218 34.56 1 hrs 42 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,414,888 107,565 22.45 1 hrs 4 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,335,953 105,743 22.09 1 hrs 5 mins
13 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,243,215 105,125 21.34 1 hrs 7 mins
14 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,141,001 103,443 20.70 1 hrs 10 mins
15 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 1,992,458 100,688 19.79 1 hrs 13 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,743,867 96,731 18.03 1 hrs 20 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,671,908 89,967 18.58 1 hrs 17 mins
18 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,606,504 93,886 17.11 1 hrs 24 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,595,116 93,926 16.98 1 hrs 25 mins
20 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,549,995 93,069 16.65 1 hrs 26 mins
21 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,475,980 91,670 16.10 1 hrs 29 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,389,200 88,433 15.71 2 hrs 32 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,301,410 87,802 14.82 2 hrs 37 mins
24 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,074,907 82,417 13.04 2 hrs 50 mins
25 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 901,401 77,203 11.68 2 hrs 3 mins
26 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 861,000 76,732 11.22 2 hrs 8 mins
27 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 605,401 67,813 8.93 3 hrs 41 mins
28 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 603,667 67,976 8.88 3 hrs 42 mins
29 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 552,806 66,028 8.37 3 hrs 52 mins
30 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 520,455 62,504 8.33 3 hrs 53 mins
31 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 471,972 54,194 8.71 3 hrs 45 mins
32 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
33 P106-100
GP106 [P106-100]
Nvidia GP106 336,659 55,831 6.03 4 hrs 59 mins
34 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 321,385 55,330 5.81 4 hrs 8 mins
35 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
36 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 34,920 26,217 1.33 18 hrs 1 mins
37 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 29,910 24,520 1.22 20 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