H. van den Bedem

This paper introduces enhanced qFit software for building multiconformer models from structural biology data, improving accuracy and usability.

The paper shows that using dynamic simulations with an AlphaFold structure improves the prediction of allosteric inhibitor binding to PPM1D compared to static structures.

The paper measures conformational heterogeneity of protein side chains in ligand-bound and unbound states and finds that ligand binding increases flexibility in distant residues and correlates with inhibitor properties.

qFit 3 automates multiconformer modeling of dynamic proteins from X-ray and cryo-EM data, offering improved efficiency and accessibility.

This study uses mix-and-inject XFEL crystallography to observe conformational changes in isocyanide hydratase during catalysis, showing how cysteine modification affects enzyme dynamics and function.

This study compares serial X-ray crystallography and MicroED for determining structures from small macromolecular crystals, highlighting their strengths and challenges.

This study investigates how phosphorylation affects UBAN domain binding to M1-linked ubiquitin chains, revealing structural and functional differences among related proteins.

qFit-ligand identifies unmodeled ligand conformations in crystal structures, revealing 29% of drug-like molecules exhibit conformational heterogeneity that could improve drug design.