PROJECT #17904 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: 163,201

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 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 8,804,182 207,412 42.45 1 hrs 34 mins
2 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,809,267 190,369 35.77 1 hrs 40 mins
3 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,785,021 188,976 35.90 1 hrs 40 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,997,509 180,481 33.23 1 hrs 43 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 5,068,451 170,758 29.68 1 hrs 49 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 5,002,130 171,329 29.20 1 hrs 49 mins
7 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 4,859,958 168,614 28.82 1 hrs 50 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,712,463 165,432 28.49 1 hrs 51 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 4,044,090 159,275 25.39 1 hrs 57 mins
10 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 3,721,010 253,755 14.66 2 hrs 38 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 3,217,739 147,078 21.88 1 hrs 6 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 3,214,234 148,743 21.61 1 hrs 7 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,132,384 147,033 21.30 1 hrs 8 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,421,036 134,502 18.00 1 hrs 20 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,408,365 135,173 17.82 1 hrs 21 mins
16 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,171,741 128,872 16.85 1 hrs 25 mins
17 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,749,746 120,041 14.58 2 hrs 39 mins
18 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 1,742,488 118,211 14.74 2 hrs 38 mins
19 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 1,550,633 116,488 13.31 2 hrs 48 mins
20 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,285,223 107,032 12.01 2 hrs 60 mins
21 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,273,575 108,714 11.71 2 hrs 3 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,210,604 107,592 11.25 2 hrs 8 mins
23 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,147,740 104,923 10.94 2 hrs 12 mins
24 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,138,607 104,102 10.94 2 hrs 12 mins
25 Geforce RTX 3050
GA106 [Geforce RTX 3050]
Nvidia GA106 1,008,693 100,402 10.05 2 hrs 23 mins
26 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 988,768 99,498 9.94 2 hrs 25 mins
27 Radeon Pro W5700
Navi 10 [Radeon Pro W5700]
AMD Navi 10 931,153 92,070 10.11 2 hrs 22 mins
28 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 759,823 91,520 8.30 3 hrs 53 mins
29 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 682,853 88,550 7.71 3 hrs 7 mins
30 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 640,872 86,904 7.37 3 hrs 15 mins
31 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 406,424 74,195 5.48 4 hrs 23 mins
32 Radeon RX 6600/6600 XT/6600M
Navi 23 [Radeon RX 6600/6600 XT/6600M]
AMD Navi 23 393,013 73,009 5.38 4 hrs 28 mins
33 P106-090
GP106 [P106-090]
Nvidia GP106 385,104 73,462 5.24 5 hrs 35 mins
34 GeForce GTX 1050 Ti
GP107 [GeForce GTX 1050 Ti] 2138
Nvidia GP107 357,064 71,286 5.01 5 hrs 47 mins
35 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 201,894 48,500 4.16 6 hrs 46 mins
36 GeForce GTX 950M
GM107 [GeForce GTX 950M] 1439
Nvidia GM107 107,039 47,922 2.23 11 hrs 45 mins
37 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 58,133 38,920 1.49 16 hrs 4 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