Molecular Dynamics Queue

The molecular dynamics simulations are currently run on a cluster provided by Neonious Biotech to test the Neonious MD software.

Planned Milestones

15/07/2021 Extensively tested Neonious MD software available on GitHub (source code) and for download (Windows, macOS and Linux). May be used on testing network to generate new testing tokens.

01/09/2021 Neonious MD software passes security audit.

31/10/2021 Neonious Biotech enables new token generation on the main network. Everyone can mine actual MDSIM by adding computers to the network.

01/01/2022 Start of actual molecular dynamic simulations targeting dementia

Active Nodes: 3

Active GPU TFLOPS: 53

Priority

Description

Progress

1

3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE IN WATER (207,117 atoms)
Step 2/4: NVT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Simulated Time:


199 steps

Validating trajectory...

2

RRNA N-GLYCOSIDASE (104,785 atoms)
Step 2/4: NVT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Time Simulating:


2 minutes, 29 seconds

Simulated Time:


144 steps

3

GLYCOPROTEIN G (172,604 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Time Simulating:


21 minutes, 43 seconds

Simulated Time:


800 steps

4

BILIVERDIN REDUCTASE A IN WATER (77,598 atoms)
Step 2/4: NVT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

5

TUBBY RELATED PROTEIN 1 IN WATER (121,848 atoms)
Step 2/4: NVT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

6

SVP1-LIKE PROTEIN 2 IN WATER (69,836 atoms)
Step 3/4: NPT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

7

MEVALONATE PYROPHOSPHATE DECARBOXYLASE IN WATER (73,544 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

8

METHIONYL AMINOPEPTIDASE IN WATER (44,387 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

9

PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 IN WATER (71,795 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

10

THYROID HORMONE RECEPTOR BETA (60,859 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

11

150AA LONG HYPOTHETICAL TRANSCRIPTIONAL REGULATOR IN WATER (67,116 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

12

D-AMINO ACID AMINOTRANSFERASE (114,075 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

13

PROTEIN R2 OF RIBONUCLEOTIDE REDUCTASE IN WATER (119,398 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

14

CAPSULAR POLYSACCHARIDE SYNTHESIS ENZYME CAP5F IN WATER (174,752 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

15

L-RHAMNONATE DEHYDRATASE IN WATER (160,879 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

16

TRYPSIN I IN WATER (36,016 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

17

FLAVIN-DEPENDENT HALOGENASE IN WATER (88,942 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

18

UBIQUITIN THIOESTERASE OTUB1 (68,648 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

19

DNA POLYMERASE III, BETA CHAIN (127,119 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

20

CELLULAR RETINOIC ACID-BINDING PROTEIN 2 (54,500 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

21

MICROSOMAL EPOXIDE HYDROLASE IN WATER (190,074 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

22

PEPTIDOGLYCAN D,D-TRANSPEPTIDASE FTSI IN WATER (205,601 atoms)
Step 4/4: Production MD

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

23

OLIVETOLIC ACID CYCLASE IN WATER (38,852 atoms)
Step 3/4: NPT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

24

NEUTROPHIL GELATINASE-ASSOCIATED LIPOCALIN (37,774 atoms)
Step 2/4: NVT Equilibration

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

25

PENTALENOLACTONE SYNTHASE IN WATER (66,124 atoms)
Step 1/4: Energy Minimization

Energy Minimization
Position Restrained
Temperature Coupling
Pressure Coupling

Not started yet

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