How to extract pdb data in Matlab

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  • Thread starter Thread starter MiloBoots
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SUMMARY

This discussion focuses on extracting specific atomic coordinates from PDB data files using MATLAB. The user successfully retrieves coordinates for all atoms but seeks to separate these into distinct arrays for each element, such as oxygen and nitrogen. The MATLAB command used for extraction is Z=[gflstruct.Model.Atom.Z] for the Z-axis, with similar commands for X and Y. The user requests assistance in developing a script to filter the PDB file and output separate arrays for each element.

PREREQUISITES
  • Familiarity with MATLAB programming
  • Understanding of PDB file structure
  • Knowledge of array manipulation in MATLAB
  • Experience with MATLAB's Bioinformatics Toolbox
NEXT STEPS
  • Learn how to use pdbread function in MATLAB for PDB file manipulation
  • Research array filtering techniques in MATLAB
  • Explore the MATLAB File Exchange for PDB-related scripts
  • Study how to implement conditional logic in MATLAB to separate atomic coordinates
USEFUL FOR

This discussion is beneficial for bioinformaticians, computational chemists, and MATLAB users interested in molecular modeling and data extraction from PDB files.

MiloBoots
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Hey

I want to be able to extract the coordinates of different elements in a PDB data file. I have been able to extract the coordinates for all the atoms in 3 arrays in the x, y, z directions. However, I would like to have the x, y, z coordinates for each element separate. So an array for the positions of oxygen, an array for nitrogen etc.

For example, I use the line:Z=[gflstruct.Model.Atom.Z] to get the Z axis coordinates and similarly for X and Y.

I am struggling to come up with a script to run which filters through the pdb file and outputs the different arrays of coordinates for each element.

Thankyou
 
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