Difference between revisions of "PALES"
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| − | [[Category:Software]] | + | [[Category:Software]][[Category:Physics]] |
{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
|{{#vardefine:app|pales}} | |{{#vardefine:app|pales}} | ||
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PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure. | PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure. | ||
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<!--Modules--> | <!--Modules--> | ||
| − | + | ==Environment Modules== | |
| − | + | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | |
| − | + | ==System Variables== | |
| + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
<!--Run--> | <!--Run--> | ||
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{{#if: {{#var: exe}}|==How To Run== | {{#if: {{#var: exe}}|==How To Run== | ||
DOUBLE_CLICK_TO_WRITE_INSTRUCTIONS_ON_RUNNING_THE_ACTUAL_BINARY | DOUBLE_CLICK_TO_WRITE_INSTRUCTIONS_ON_RUNNING_THE_ACTUAL_BINARY | ||
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See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples.|}} | ||
<!--Policy--> | <!--Policy--> | ||
| − | {{#if: {{#var: policy}}|==Usage | + | {{#if: {{#var: policy}}|==Usage Policy== |
WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used) | WRITE USAGE POLICY HERE (perhaps templates for a couple of main licensing schemes can be used) | ||
|}} | |}} | ||
Latest revision as of 18:06, 19 August 2022
Description
PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.
Environment Modules
Run module spider pales to find out what environment modules are available for this application.
System Variables
- HPC_PALES_DIR - installation directory