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2.0
SimRNA
Load one of the examples:
Tetraloop (quick testing case example - execution time ~1-2 min):
Load the example
Viral RNA Psedoknot:
Load the example
Two chain RNA with hard secondary structure restraints:
Load the example
Example for hard pairing restraints with sequence:
Load the example
Example for predicting alternative structure using soft restraints
Load the example
Example for usage of chemical probing data as restriaints
Load the example
Example for folding a G-quadruplex using hard pairing restraints
Load the example
Model your RNA
Job Title
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E-mail:
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Inputs for Simulation
Basic Inputs
Input
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Sequence
PDB/mmCIF
Re-analyzing
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Specify the input structure type and provide the corresponding input structure in the appropriate format.
For the sequence, provide a single-line input containing "A, C, G, and U" with each chain separated by a space.
For more details click or check "3. Format of structure input files"
PDB/mmCIF restraints
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If the input is in PDB/mmCIF format, selecting this option will restrict the movement of atoms based on B-factor and occupancy.
for more details click
Hard seconary structure restraints:
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With this type of secondary structure restraints, SimRNA is compelled to generate the requested secondary structure.
for more details click
Advanced Inputs
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Soft seconary structure restraints:
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With this type of secondary structure restraints, if the requested pair is identified by SimRNA, it will attempt to maintain it by providing a bonus to the energy of the system.
for more details click
Chemical probing restraints:
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With this type of restraints, the secondary structure of each step will be represented as "0" for "(" or ")" and "1" for ".". This representation will then be compared with data from the provided chemical probing.
It is recomended this option to be used in combination with soft secondary structure restraints
for more details click
Hard pairing restraints:
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With type of restraints a specific type of base-paring is obliged to be created.
for more details click
Soft pairing restraints:
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With type of restraints if a specific type of base-paring found it will attempt to maintain it by providing a bonus to the energy of the system.
for more details click
Distance restraints:
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With this type of restraint, you can apply a specified restraint based on the distance between atoms of your choice.
for more details click
Residues to freeze:
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if the input type is PDB/mmCIF format you can freeze some of the residues.
for more details click
Advanced Options
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Simulation configurations
Number of iterations:
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min = 1, max = 16M.
Frequency of frame to save:
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min = 1, max = 16M.
Number of iterations/Frequency of frame to save should be less than 1000.
Tempratures:
Initial tmeperature:
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min = 0.1, max = 5.0.
and final tmeperature:
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min = 0.1, max = 5.0.
Run parameters:
Number of runs:
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min = 1, max = 8.
and number of replicas:
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min = 1, max = 10. "1" means
Clustering options
clustering method:
Density-based
Center-based
Energy-based
without superimposition
Percentage of lowest energy frames to take for clustring:
clustering threshold:
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Threshold for clustering; default value is 0.1 of the sequence length.
What do you want to model?
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If you are not a robot, write RNA.
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