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1. Materials-Studio-tools-for-mesocite-module Materials-Studio-tools-for-mesocite-module Public

   These codes can be used as additional tool for preparing mesostructure files and analysis of trajectory files

   MATLAB

2. Molecular-Dynamics-Mechanics-OpenMM Molecular-Dynamics-Mechanics-OpenMM Public

   These codes can be used to perform molecular dynamics of peptides, proteins and study complexes using openMM.

   Python

3. MMPBSA-calculations MMPBSA-calculations Public

   Use this slurm script to calculate the del G of binding using MMPBSA when you have pdb files of receptor and ligand.

   Python

4. Machine-Learning Machine-Learning Public

   The codes in this repository were used in the paper - 'Machine learning models for predicting configuration of modified knuckle epitope peptides of BMP-2 protein using mesoscale simulation data'

   Python