PROJECT #16513 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

This series of CPU projects to simulation the Nonstructural protein 12 (nsp12) and Nonstructural protein 14 (nsp14) complexes.  We will screen existing FDA-approved NTP analog drugs (e.g. Ribirine). We aim to repurpose drugs that can inhibit SARS-CoV-2 replication

16500: This project contains simulations of nsp14-ExoN and nsp10 of the SARS-CoV-2 in complex with a short nascent RNA.  Nsp14 is in charge of proofeading of the replication SARS-CoV-2 by removing mis-incoproated nucleotides including drugs, so that it is important that NTP analog drugs (e.g. Remdesivir) added to the nascent RNA do not get cleaved by nsp14.

16501: This project contains simulations of nsp12, nsp7, and nsp8 of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA, and Ribavirin Triphosphate in the active site.  We aim to examine if the drug Ribirine can inhibite the viral replicaiton of SARS-CoV-2.

16502: This project contains simulations of nsp12, nsp7 and nsp8 of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA with Ribavirin as the 3’ terminal nucleotide.

16503: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA and Cladribine Triphosphate  in the active site.

16504: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA and Clofarabine Triphosphate  in the active site.

16505: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA and Cordycepin Triphosphate  in the active site. 

16506: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA(Cladribine at 3'-terminal), and ATP in the active site. 

16507: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA(Clofarabine at 3'-terminal), and ATP in the active site.

16508: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA(Cordycepin at 3'-terminal), and ATP in the active site.

16509: Nonstructural protein 14 and 10 (nsp14-ExoN & nsp 10) of the SARS-CoV-2 in complex with a short nascent RNA containing Cordycepin at 3'-terminal.

16510: Nonstructural protein 14 and 10 (nsp14-ExoN & nsp 10) of the SARS-CoV-2 in complex with a short nascent RNA containing Clofarabine at 3'-terminal.

16513: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA, and ATP in the active site.

16514: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA, and GTP in the active site.

16515: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA, and GTP in the active site with nonbonded dummy ion model.

16516: Nonstructural protein 12 (nsp12-RdRp & nsp7 & nsp8) of the SARS-CoV-2 in complex with the RNA template, a short nascent RNA, and ATP in the active site with nonbonded dummy ion model.

PROJECT INFO

Manager(s): Prof. Xuhui Huang

Institution: Hong Kong University of Science and Technology

PROJECT WORK UNIT SUMMARY

Atoms: 226,494

Core: GRO_A7

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Wednesday, 28 July 2021 15:34:04

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
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PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 28 July 2021 15:34:04

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN 9 3950X 16-CORE 32 12,727 407,264 AMD
2 RYZEN 9 3900X 12-CORE 24 10,813 259,512 AMD
3 XEON CPU E5-2686 V4 @ 2.30GHZ 36 6,813 245,268 Intel
4 RYZEN THREADRIPPER 2950X 16-CORE 32 6,699 214,368 AMD
5 RYZEN 9 3900XT 12-CORE 24 7,534 180,816 AMD
6 RYZEN 7 3700X 8-CORE 16 10,768 172,288 AMD
7 CORE I9-7940X CPU @ 3.10GHZ 28 4,900 137,200 Intel
8 CORE I9-9900K CPU @ 3.60GHZ 16 8,344 133,504 Intel
9 RYZEN 5 3600 6-CORE 12 9,439 113,268 AMD
10 CORE I5-10400F CPU @ 2.90GHZ 12 5,870 70,440 Intel
11 CORE I7-8700K CPU @ 3.70GHZ 12 4,338 52,056 Intel
12 XEON CPU E5-2620 V2 @ 2.10GHZ 24 2,091 50,184 Intel
13 CORE I3-8100 CPU @ 3.60GHZ 4 7,844 31,376 Intel