Protein_protein_interface_analysis

This is a repository where we will import all the different important documents for our exercice, the group will be formed by: Iris Mestres, Pablo Pérez, Ian Perez.

ALL THE PATHS ARE DESIGNED FOR OUR COMPUTERS, YOU MUST CHANGE IT BEFORE RUNING ANY SCRIPT

There are different codes within those there are the following and contains:(The rest of the documents are basically the same as your repository just in order that it works correctly)

• Energyevaluation: has a py code with formulas of Vdw, electrostatics and solvation also for the constants.
• The 6m0j fixed which are files of basically the pdb with the proper units and the proper way of working
• Structure_interface are pymol sesions saved which will show you the interface graphically (avaluated for strictly 6 Armstrongs.)
  • Which Wcode corresponds to one which contains directly a script nin order to detect it fully correct
  • The code it's saved inside : Experimental_codepymol.py
• BasicSet_+_Energy_Calculation.py it's a python code which will do teh basic setup code, where it becomes analysed for the enegry for each atom of the interfase, and gets the value of the total interface
• pairsInDistance: python script which gives a different set of different chains and decide the ones which participate in the interficie.
• The Alpha Variant has the files for the Alpha variant of the covid which contains, the proper test of basic setp, the ala scanning and also the performed proper repairing. Also the same for the Beta variant and Original variant folder.
• Try_for_alascanning: it's a python code which tries to do the alascanning in the proper way you asked, but it cannot be performed becouse we dont know how to put inside the cange into ala.
• The .cif are documents which contains inside the structure in the proper way to put inside the 6m0j_check.py or ipynb
• Then it contains the rest of your files from your github https://github.com/IperM/BioPhysics which it's inside in order to work properly.
• Lastly if you want to perform all the different checks you must put all outside foiles inside the one called Biophysics and perform the analysis.