PROJECT #17260 RESEARCH FOR PLASMEPSIN-II
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Identification of drug binding pockets is crucial for drug discovery research.

Drug binding pockets often remain hidden in the experimentally determined structures.

Protein dynamics can reveal protein confomrations that expose such drug binding pockets in some of the high-energy states that remain unidentified by experimental techniques.

Here, we combine the power of alpha-fold and molecular dynamics simulations to generate an ensemble of protein conformations to find drug binding pockets in plasmepsin-II protein from Plasmodium falciparum that degrades host haemoglobin.

PROJECT INFO

Manager(s): Neha Vithani

Institution: Washington University in St. Louis

PROJECT WORK UNIT SUMMARY

Atoms: 40,647

Core: 0xa8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 04 December 2022 18:13:25

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 04 December 2022 18:13:25

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN 7 5800X 8-CORE 16 38,090 609,440 AMD
2 RYZEN 9 3900X 12-CORE 24 20,795 499,080 AMD
3 12TH GEN CORE I9-12900K 24 18,587 446,088 Intel
4 RYZEN 9 3900XT 12-CORE 24 18,492 443,808 AMD
5 RYZEN 7 5700X 8-CORE 16 21,968 351,488 AMD
6 RYZEN 5 5600X 6-CORE 12 21,812 261,744 AMD
7 CORE I7-8700 CPU @ 3.20GHZ 12 18,765 225,180 Intel
8 CORE I9-8950HK CPU @ 2.90GHZ 12 7,248 86,976 Intel
9 CORE I5-8600T CPU @ 2.30GHZ 6 13,413 80,478 Intel
10 CORE I5-7400 CPU @ 3.00GHZ 4 15,491 61,964 Intel
11 CORE I5-6600K CPU @ 3.50GHZ 4 15,263 61,052 Intel
12 CORE I7-4770HQ CPU @ 2.20GHZ 8 7,238 57,904 Intel
13 CORE I5-4570 CPU @ 3.20GHZ 4 11,821 47,284 Intel
14 CORE I5-4278U CPU @ 2.60GHZ 4 8,173 32,692 Intel
15 CORE I3-6006U CPU @ 2.00GHZ 4 3,319 13,276 Intel