PROJECT #17905 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Understanding the molecular basis of substrate specificity for a given protein family is fundamental for the biophysical study of any metabolic process and related molecule design.

In this project, we model the apo and holo dynamics of acyltransferase enzymes demonstrating variable substrate specificity and organismal evolutionary stage.

Human acyltransferase activity is generally implicated in gene expression and cancer development.

Averaging ~18-25 sequence identity within their family, our selected acyltransferase enzymes maintain a remarkably conserved topology, where the front and back domains of these proteins form a doughnut-like shape bridged by an ~50 residue intrinsically disordered loop (IDL).

Sequence-based analyses suggest that some correlation exists between the extent of disorder in this IDL region and the extent of demonstrated substrate permissiveness by the respective enzyme.

By comparing loop dynamics in response to substrate recognition between the different modeled proteins, our goal is to offer fundamental insights into how soluble proteins can evolve substrate specificity without converging to a conserved amino acid sequence..

PROJECT INFO

Manager(s): Austin Weigle

Institution: University of Illinois at Urbana-Champaign

Project URL: https://shuklagroup.org/

PROJECT WORK UNIT SUMMARY

Atoms: 92,996

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 22 May 2022 15:22:31

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 7,739,807 102,485 75.52 0 hrs 19 mins
2 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 7,030,600 97,647 72.00 0 hrs 20 mins
3 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 6,269,587 208,068 30.13 1 hrs 48 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,955,520 95,917 62.09 0 hrs 23 mins
5 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,935,874 93,188 63.70 0 hrs 23 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,989,972 87,987 56.71 0 hrs 25 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,525,120 88,506 51.13 0 hrs 28 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,314,324 84,041 51.34 0 hrs 28 mins
9 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 4,171,795 83,390 50.03 0 hrs 29 mins
10 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 4,125,807 82,247 50.16 0 hrs 29 mins
11 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 3,196,042 76,292 41.89 1 hrs 34 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,149,890 75,116 41.93 1 hrs 34 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,964,031 74,124 39.99 1 hrs 36 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,452,544 69,496 35.29 1 hrs 41 mins
15 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,261,592 67,820 33.35 1 hrs 43 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,214,082 67,270 32.91 1 hrs 44 mins
17 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,817,164 62,896 28.89 1 hrs 50 mins
18 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,262,981 55,944 22.58 1 hrs 4 mins
19 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,019,721 51,434 19.83 1 hrs 13 mins
20 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 950,777 51,163 18.58 1 hrs 17 mins
21 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 703,531 45,757 15.38 2 hrs 34 mins
22 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 668,801 45,073 14.84 2 hrs 37 mins
23 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 614,396 44,221 13.89 2 hrs 44 mins
24 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 599,352 39,691 15.10 2 hrs 35 mins
25 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 562,986 42,354 13.29 2 hrs 48 mins
26 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 356,121 36,568 9.74 2 hrs 28 mins
27 P106-090
GP106 [P106-090]
Nvidia GP106 351,459 36,875 9.53 3 hrs 31 mins
28 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 308,478 33,901 9.10 3 hrs 38 mins
29 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 203,539 30,622 6.65 4 hrs 37 mins
30 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 139,982 26,914 5.20 5 hrs 37 mins
31 GeForce GTX 950M
GM107 [GeForce GTX 950M] 1439
Nvidia GM107 101,390 23,974 4.23 6 hrs 40 mins
32 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 96,038 23,776 4.04 6 hrs 56 mins
33 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 54,316 19,712 2.76 9 hrs 43 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 22 May 2022 15:22:31

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