Protein Model Quality Estimation Using Molecular Dynamics Simulation.

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Abstract

The estimation of protein model quality remains a challenging task and is important for protein structural model utilization. In the last decade, existing methods that rely on machine learning to deep learning have been developed and shown progressive improvement. Despite utilizing more sophisticated techniques and introducing new features, none of these methods employ explicit protein structure stability information. Hypothetically, protein model quality might be indicated by its structural stability in an in silico system disclosed by the structural difference from its initial structure. One of the possible methods to exploit such information is by implementing molecular dynamics simulations that have shown successful applications in many research fields. We present a novel approach by introducing explicit protein structure stability information using molecular dynamics simulation. Despite using only simple features, small data with no training process required, and a short molecular dynamics simulation time, our method shows comparable performance to the state-of-the-art deep learning-based method.© 2022 The Authors. Published by American Chemical Society.