PROJECT #17259 RESEARCH FOR UNSPECIFIED
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: GRO_A8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 June 2022 11:45:23

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 Monday, 27 June 2022 11:45:23

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN 9 3900XT 12-CORE 24 17,642 423,408 AMD
2 12TH GEN CORE I9-12900K 24 16,085 386,040 Intel
3 RYZEN 7 3700X 8-CORE 16 18,769 300,304 AMD
4 CORE I5-8500 CPU @ 3.00GHZ 6 26,880 161,280 Intel
5 CORE I5-6600K CPU @ 3.50GHZ 4 17,298 69,192 Intel
6 CORE I5-7400 CPU @ 3.00GHZ 4 16,365 65,460 Intel
7 CORE I5-4590 CPU @ 3.30GHZ 4 14,914 59,656 Intel
8 CORE2 DUO CPU P7350 @ 2.00GHZ 2 1,626 3,252 Intel