PROJECT #17909 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: 59,579

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 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 8,579,622 176,883 48.50 0 hrs 30 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,490,090 60,783 106.77 0 hrs 13 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,211,388 57,513 108.00 0 hrs 13 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,224,676 56,617 92.28 0 hrs 16 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,407,966 53,941 81.72 0 hrs 18 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,101,823 52,152 78.65 0 hrs 18 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 4,035,382 52,159 77.37 0 hrs 19 mins
8 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 3,698,888 51,373 72.00 0 hrs 20 mins
9 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,997,166 46,743 64.12 0 hrs 22 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,397,925 43,415 55.23 0 hrs 26 mins
11 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,119,785 41,346 51.27 0 hrs 28 mins
12 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,995,037 41,344 48.25 0 hrs 30 mins
13 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,860,657 40,917 45.47 1 hrs 32 mins
14 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,824,857 40,408 45.16 1 hrs 32 mins
15 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,257,812 34,405 36.56 1 hrs 39 mins
16 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,234,849 33,374 37.00 1 hrs 39 mins
17 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,142,536 34,121 33.48 1 hrs 43 mins
18 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 826,510 30,611 27.00 1 hrs 53 mins
19 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 788,556 30,118 26.18 1 hrs 55 mins
20 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 611,684 28,318 21.60 1 hrs 7 mins
21 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 553,876 26,924 20.57 1 hrs 10 mins
22 P106-090
GP106 [P106-090]
Nvidia GP106 330,549 22,744 14.53 2 hrs 39 mins
23 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 287,607 21,663 13.28 2 hrs 48 mins
24 Quadro K620
GM107GL [Quadro K620]
Nvidia GM107GL 53,337 12,351 4.32 6 hrs 33 mins
25 GTX 650 Ti Boost
GK106 [GTX 650 Ti Boost]
Nvidia GK106 41,654 11,396 3.66 7 hrs 34 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