PROJECT #17907 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: 88,938

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 7,912,733 98,881 80.02 0 hrs 18 mins
2 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,289,362 90,611 69.41 0 hrs 21 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 6,277,639 90,564 69.32 0 hrs 21 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,660,589 89,138 63.50 0 hrs 23 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,710,190 82,835 56.86 0 hrs 25 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,668,846 84,633 55.17 0 hrs 26 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,541,750 81,368 55.82 0 hrs 26 mins
8 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 4,314,286 153,901 28.03 1 hrs 51 mins
9 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 4,213,074 80,563 52.30 0 hrs 28 mins
10 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 4,113,499 80,942 50.82 0 hrs 28 mins
11 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,795,702 75,450 50.31 0 hrs 29 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 3,066,424 71,763 42.73 1 hrs 34 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,822,127 70,473 40.05 1 hrs 36 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,325,538 65,994 35.24 1 hrs 41 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,194,584 65,064 33.73 1 hrs 43 mins
16 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,084,132 63,280 32.94 1 hrs 44 mins
17 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,440,019 55,041 26.16 1 hrs 55 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070]
Nvidia TU106 1,392,529 56,410 24.69 1 hrs 58 mins
19 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,304,995 53,622 24.34 1 hrs 59 mins
20 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,231,494 51,312 24.00 1 hrs 60 mins
21 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,222,908 53,518 22.85 1 hrs 3 mins
22 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,088,558 51,252 21.24 1 hrs 8 mins
23 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 931,313 47,457 19.62 1 hrs 13 mins
24 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 732,374 44,853 16.33 1 hrs 28 mins
25 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 625,546 42,764 14.63 2 hrs 38 mins
26 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 599,535 42,093 14.24 2 hrs 41 mins
27 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 575,269 41,719 13.79 2 hrs 44 mins
28 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 383,701 37,029 10.36 2 hrs 19 mins
29 P106-090
GP106 [P106-090]
Nvidia GP106 358,591 35,306 10.16 2 hrs 22 mins
30 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 142,065 26,253 5.41 4 hrs 26 mins
31 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 129,970 25,399 5.12 5 hrs 41 mins
32 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 104,338 23,329 4.47 5 hrs 22 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