PROJECT #19303 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: 181,576

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 8,505,961 239,263 35.55 0 hrs 41 mins
2 GeForce RTX 3090 Ti
GA102 [GeForce RTX 3090 Ti]
Nvidia GA102 8,199,095 237,632 34.50 0 hrs 42 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 6,740,631 222,887 30.24 0 hrs 48 mins
4 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,961,940 212,828 28.01 0 hrs 51 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 5,113,652 201,546 25.37 0 hrs 57 mins
6 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,600,106 194,573 23.64 1 hrs 1 mins
7 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 4,297,607 190,720 22.53 1 hrs 4 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,098,736 188,299 21.77 1 hrs 6 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,936,152 185,564 21.21 1 hrs 8 mins
10 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 3,306,882 175,607 18.83 1 hrs 16 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,955,023 166,617 17.74 1 hrs 21 mins
12 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,828,642 166,127 17.03 1 hrs 25 mins
13 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,488,721 158,774 15.67 2 hrs 32 mins
14 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,429,954 157,689 15.41 2 hrs 33 mins
15 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 2,063,215 149,301 13.82 2 hrs 44 mins
16 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,914,261 122,853 15.58 2 hrs 32 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,358,723 130,094 10.44 2 hrs 18 mins
18 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q]
Nvidia TU106M 1,279,164 127,339 10.05 2 hrs 23 mins
19 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,241,562 126,084 9.85 2 hrs 26 mins
20 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,132,862 123,081 9.20 3 hrs 36 mins
21 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,042,811 118,947 8.77 3 hrs 44 mins
22 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,035,649 118,646 8.73 3 hrs 45 mins
23 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 853,666 110,835 7.70 3 hrs 7 mins
24 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 446,199 33,215 13.43 2 hrs 47 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