Antigen-Antibody Residue Hotspot Analysis

This repository provides a Python-based analysis tool for identifying antigen-antibody residue hotspots using Ridge regression.

Required Inputs

To use this analysis, you need to provide the following CSV file:

1. interaction_energy.csv
   • This file should contain the non-bonded interaction energies from a non-equilibrium pulling simulation (Can be easily obtained using gmx energy using indexing (antigen-antibody).
   • The energy is calculated as the sum of Van der Waals and short-range Coulomb interactions.
   • Example format:

     Frame,AverageInteractionEnergy
     1,-45.2
     2,-48.7
     3,-50.1
     

   • The first column (Frame) represents simulation frames, and the second column (AverageInteractionEnergy) represents the computed interaction energy.

Installation and Running the Analysis

1. Clone the repository:

   git clone https://github.com/<your-username>/antigen-antibody-residue-hotspot.git
   
   

2. cd antigen-antibody-residue-hotspot
   

3. python analysis_script.py
   

4. Sample outputs are shown here, (The analysis is more robus with multiple replicate results)