MoDAFold

Overview

an innovative strategy for missense mutant protein structures prediction based on AlphaFold2 and Molecular Dynamics Simulation.

System Requirements

Installation of AF2 and Amber. Use AlphaFold2 to predict the structures of the wild-type and mutant proteins based on their amino acid sequences. Optimize and refine the predicted protein structures using MD simulations to improve their accuracy and reflect the physical properties and dynamic behaviors of the molecules.

run_MD.sh