PROJECT #17910 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: 66,134

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 16 May 2022 12:52:31

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 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 7,048,332 177,022 39.82 1 hrs 36 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 7,009,343 69,293 101.16 0 hrs 14 mins
3 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,576,343 69,570 94.53 0 hrs 15 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,520,840 67,530 96.56 0 hrs 15 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,442,644 59,924 74.14 0 hrs 19 mins
6 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 3,826,102 56,366 67.88 0 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,620,106 56,270 64.33 0 hrs 22 mins
8 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,985,385 51,829 57.60 0 hrs 25 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,940,048 52,065 56.47 0 hrs 26 mins
10 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 2,851,518 48,400 58.92 0 hrs 24 mins
11 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,518,648 50,029 50.34 0 hrs 29 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,325,798 49,100 47.37 1 hrs 30 mins
13 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,055,279 45,960 44.72 1 hrs 32 mins
14 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,922,601 44,505 43.20 1 hrs 33 mins
15 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,766,387 43,914 40.22 1 hrs 36 mins
16 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,562,982 42,209 37.03 1 hrs 39 mins
17 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,338,080 40,512 33.03 1 hrs 44 mins
18 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,294,400 40,086 32.29 1 hrs 45 mins
19 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,281,977 39,683 32.31 1 hrs 45 mins
20 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,231,706 39,187 31.43 1 hrs 46 mins
21 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,072,636 37,144 28.88 1 hrs 50 mins
22 Geforce RTX 3050
GA106 [Geforce RTX 3050]
Nvidia GA106 998,070 36,376 27.44 1 hrs 52 mins
23 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 951,682 35,411 26.88 1 hrs 54 mins
24 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 648,178 31,463 20.60 1 hrs 10 mins
25 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 604,315 30,775 19.64 1 hrs 13 mins
26 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 571,743 30,656 18.65 1 hrs 17 mins
27 P106-090
GP106 [P106-090]
Nvidia GP106 330,371 24,980 13.23 2 hrs 49 mins
28 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 235,147 22,972 10.24 2 hrs 21 mins
29 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 229,077 22,641 10.12 2 hrs 22 mins
30 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 138,161 19,002 7.27 3 hrs 18 mins
31 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 94,565 16,622 5.69 4 hrs 13 mins
32 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 53,547 13,617 3.93 6 hrs 6 mins
33 GeForce GT 710
GK208B [GeForce GT 710] 366
Nvidia GK208B 7,235 8,284 0.87 27 hrs 29 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 16 May 2022 12:52:31

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