PROJECT #18904 RESEARCH FOR UNSPECIFIED
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: 138,595

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 02 October 2022 12:16:26

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 8,376,542 159,294 52.59 0 hrs 27 mins
2 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,260,882 103,345 21.88 1 hrs 6 mins
3 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,118,493 98,908 21.42 1 hrs 7 mins
4 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,842,438 110,603 16.66 1 hrs 26 mins
5 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 351,479 55,172 6.37 4 hrs 46 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 02 October 2022 12:16:26

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