This project focuses on the prediction of mutation effects on protein function using MD simulations, feature extraction, and machine learning models. The project consists of the following steps:
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Production of MD Simulations: Conducted molecular dynamics simulations to study the behavior of proteins and their mutations.
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Extraction of Features: Extracted relevant features from the MD simulations to construct a tabular dataset for further analysis.Bash_scripts
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Training and Analysis of ML Models: Utilized shallow machine learning models and a neural network to train and analyze the dataset for predicting mutation effects on protein function Python_scripts/Averages_Datasets_Light_copy.ipynb.
Please refer to the respective sections and code snippets in this repository for detailed implementation and results.