Protein structure dynamic prediction: a Machine Learning/Molecular Dynamic approach to investigate the protein conformational sampling
Martina Audagnotto, Werngard Czechtizky, Leonardo De Maria, Helena Käck, Garegin A. Papoian, Lars Tornberg, Christian Tyrchan, Johan Ulander
The paper combines deep learning and mechanistic modeling to predict protein conformational ensembles and compares them to experimental MD structures, showing correlations and highlighting areas for improvement in folding and dynamics prediction.
bioRxiv · Dec 1, 2021 · PreprintBioinformatics