BiophysicsbioRxivPreprint
Rapid Prediction of Lipid Interaction Sites on Pleckstrin Homology Domains Using Deep Graph Neural Networks and Molecular Dynamics Simulations
Kyle I.P. Le Huray, Frank Sobott, He Wang, Antreas C. Kalli
This study uses deep graph neural networks trained on MD simulations to predict phosphoinositide interaction sites on PH domains, achieving results comparable to simulations in seconds.
DOI 10.1101/2023.12.22.573003