PROJECT #19300 RESEARCH FOR MG2-ION-BINDING
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Atomistic insights into AAA+ protein superfamily ATPases Associated with diverse cellular Activities (AAA+) comprise a superfamily of proteins that perform a large variety of functions essential to cell physiology, including control of protein homeostasis, DNA replication, recombination, chromatin remodeling, ribosomal RNA processing, molecular targeting, organelle biogenesis, and membrane fusion.

Members of this superfamily are defined by the presence of what is termed the AAA+ domain containing the canonical Walker A and B motifs required for ATP binding and hydrolysis.

Typically, genomes encode approximately ten to several hundred AAA+ family members, each of which is thought to be adapted to specific functional niches that necessitate precise mechanisms of substrate recognition and processing.

The striking adaptive radiation of AAA+ proteins to operate in diverse settings illustrates the versatile utility of the AAA+ domain.

AAA+ proteins typically form hexameric complexes and act as motors to remodel other proteins, DNA/RNA, or multicomponent complexes.

Indeed, many chaperones and ATP-dependent proteases are or have subunits that belong to this superfamily.

Rubisco activase (Rca) belongs to the AAA+ superfamily of proteins and it hydrolyzes ATP to ADP.

The complementarity of nucleotide-binding sites between AAA+ interfaces, the mechanism of ATP hydrolysis and the conformational changes activating or deactivating their ATP-binding pocket ensure a functional cycle that creates mechanical force to promote remodeling of substrates.

In this study, we will investigated the ADP/ATP and Mg2+ ion binding mechanism in Rca monomer and homodimers using extensive longtime scale simulations.

We will also try to find the binding pathway for ADP and ATP.

Simulations will also helps to predicts the crucial residues that involved in this binding process..

PROJECT INFO

Manager(s): Rabindranath Paul

Institution: University of Illinois at Urbana-Champaign

PROJECT WORK UNIT SUMMARY

Atoms: 180,808

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 04 December 2022 18:13:18

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 8,403,664 237,059 35.45 0 hrs 41 mins
2 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 7,226,506 226,047 31.97 0 hrs 45 mins
3 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,576,728 217,028 30.30 0 hrs 48 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 5,095,295 201,491 25.29 0 hrs 57 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,674,867 195,396 23.93 1 hrs 0 mins
6 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 4,305,034 190,435 22.61 1 hrs 4 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,995,276 185,969 21.48 1 hrs 7 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,111,360 170,998 18.20 1 hrs 19 mins
9 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,706,752 163,033 16.60 1 hrs 27 mins
10 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,433,571 157,230 15.48 2 hrs 33 mins
11 GeForce RTX 2070
TU106 [GeForce RTX 2070]
Nvidia TU106 1,623,186 136,565 11.89 2 hrs 1 mins
12 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,495,683 132,939 11.25 2 hrs 8 mins
13 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,233,669 125,849 9.80 2 hrs 27 mins
14 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,184,887 123,425 9.60 2 hrs 30 mins
15 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 1,065,276 118,973 8.95 3 hrs 41 mins
16 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 999,237 115,492 8.65 3 hrs 46 mins
17 Radeon Pro W5700
Navi 10 [Radeon Pro W5700]
AMD Navi 10 985,440 109,608 8.99 3 hrs 40 mins
18 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 930,863 113,924 8.17 3 hrs 56 mins
19 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 912,319 112,402 8.12 3 hrs 57 mins
20 P104-100
GP104 [P104-100]
Nvidia GP104 883,633 112,870 7.83 3 hrs 4 mins
21 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 497,456 70,196 7.09 3 hrs 23 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 04 December 2022 18:13:18

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