Melanie Schneider

EnsembleFlex provides a tool for dual-scale flexibility analysis of protein structure ensembles, combining experimental and predictive methods for backbone and side-chain dynamics.

The paper evaluates the conformational space of the estrogen receptor alpha (ER) using crystal structures, molecular dynamics, and virtual screening to inform drug design.

The paper develops a method for predicting ligand affinities using structural ensembles and docking metrics, showing improved accuracy when combining structure-based and ligand-based features.