PROJECT #17911 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: 72,854

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 02 October 2022 12:16:30

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 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 6,511,057 185,082 35.18 1 hrs 41 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,368,005 73,789 86.30 0 hrs 17 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,606,883 71,633 78.27 0 hrs 18 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,337,551 70,137 76.10 0 hrs 19 mins
5 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,056,604 68,144 74.20 0 hrs 19 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,199,454 64,472 65.14 0 hrs 22 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,137,330 63,978 64.67 0 hrs 22 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,881,107 62,552 62.05 0 hrs 23 mins
9 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 3,762,319 62,511 60.19 0 hrs 24 mins
10 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,654,716 61,898 59.04 0 hrs 24 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,909,651 57,729 50.40 0 hrs 29 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,769,805 56,254 49.24 0 hrs 29 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,572,379 55,046 46.73 1 hrs 31 mins
14 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,172,827 40,238 54.00 0 hrs 27 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,087,913 50,879 41.04 1 hrs 35 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,081,515 51,199 40.66 1 hrs 35 mins
17 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,806,555 49,052 36.83 1 hrs 39 mins
18 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,682,346 47,531 35.39 1 hrs 41 mins
19 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,374,632 44,548 30.86 1 hrs 47 mins
20 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,168,883 42,581 27.45 1 hrs 52 mins
21 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,155,388 41,020 28.17 1 hrs 51 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,126,031 42,098 26.75 1 hrs 54 mins
23 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 994,219 39,861 24.94 1 hrs 58 mins
24 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 934,620 38,942 24.00 1 hrs 60 mins
25 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 752,580 36,600 20.56 1 hrs 10 mins
26 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 627,244 34,343 18.26 1 hrs 19 mins
27 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 502,003 31,745 15.81 2 hrs 31 mins
28 P106-090
GP106 [P106-090]
Nvidia GP106 334,775 27,905 12.00 2 hrs 0 mins
29 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 257,439 26,125 9.85 2 hrs 26 mins
30 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 206,854 23,664 8.74 3 hrs 45 mins
31 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 56,386 15,515 3.63 7 hrs 36 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 02 October 2022 12:16:30

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