MD-derived protein flexibility prediction
PEGASUS (ProtEin lanGuAge models for prediction of SimUlated dynamicS) is a deep learning-based tool designed to predict protein flexibility derived from molecular dynamics simulations directly from sequence data. It utilises advanced protein language models to generate continuous predictions for key flexibility metrics, including RMSF, Std. of Phi and Psi angles, and Mean LDDT. The tool processes up to 100 sequences simultaneously of 1000 residues maximum, combining the predictions from four different PLM embeddings to enhance accuracy and reliability.
Please use the following reference when citing PEGASUS:
Yann Vander Meersche, Gabriel Duval, Gabriel Cretin, Aria Gheeraert, Jean-Christophe Gelly, Tatiana Galochkina (2025).
PEGASUS: Prediction of MD-derived protein flexibility from sequence.
Protein Science https://doi.org/10.1002/pro.70221