PROJECT #17906 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: 65,720

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 6,804,276 68,425 99.44 0 hrs 14 mins
2 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 6,784,521 175,844 38.58 1 hrs 37 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,609,823 66,593 99.26 0 hrs 15 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,997,292 62,643 79.77 0 hrs 18 mins
5 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,784,797 60,918 78.54 0 hrs 18 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,448,401 58,121 76.54 0 hrs 19 mins
7 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,295,022 58,746 73.11 0 hrs 20 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 4,176,628 58,009 72.00 0 hrs 20 mins
9 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,074,673 57,292 71.12 0 hrs 20 mins
10 GeForce RTX 3090 Ti
GA102 [GeForce RTX 3090 Ti]
Nvidia GA102 4,019,788 32,568 123.43 0 hrs 12 mins
11 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 3,851,868 56,131 68.62 0 hrs 21 mins
12 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,855,435 50,676 56.35 0 hrs 26 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,806,033 50,326 55.76 0 hrs 26 mins
14 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,801,400 50,570 55.40 0 hrs 26 mins
15 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,718,855 50,609 53.72 0 hrs 27 mins
16 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,282,291 47,578 47.97 1 hrs 30 mins
17 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,095,597 45,985 45.57 1 hrs 32 mins
18 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,948,945 45,114 43.20 1 hrs 33 mins
19 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,769,492 43,016 41.14 1 hrs 35 mins
20 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,388,851 39,984 34.74 1 hrs 41 mins
21 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,319,823 38,736 34.07 1 hrs 42 mins
22 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,191,647 38,458 30.99 1 hrs 46 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,181,788 38,011 31.09 1 hrs 46 mins
24 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,161,409 36,330 31.97 1 hrs 45 mins
25 Geforce RTX 3050
GA106 [Geforce RTX 3050]
Nvidia GA106 945,349 34,926 27.07 1 hrs 53 mins
26 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 869,728 35,171 24.73 1 hrs 58 mins
27 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 642,671 31,185 20.61 1 hrs 10 mins
28 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 579,961 30,633 18.93 1 hrs 16 mins
29 P106-090
GP106 [P106-090]
Nvidia GP106 342,357 25,071 13.66 2 hrs 45 mins
30 Quadro K620
GM107GL [Quadro K620]
Nvidia GM107GL 53,868 13,682 3.94 6 hrs 6 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