For technical, environmental and economical reasons, industrial demands for process-fitted
enzymes have evolved drastically in the last decade. Therefore, continuous efforts are made …

Over the past decade, traditional Chinese medicine (TCM) has widely embraced systems
biology and its various data integration approaches to promote its modernization. Thus …

Motivation After the outstanding breakthrough of AlphaFold in predicting protein 3D models,
new questions appeared and remain unanswered. The ensemble nature of proteins, for …

Enzyme catalysis is an inherently dynamic process. Binding and release of ligands is often
accompanied by conformational changes, both subtle and dramatic (reviewed more …

Enzymes catalyse numerous reactions in nature, often causing spectacular accelerations in
the catalysis rate. One aspect of understanding how enzymes achieve these feats is to …

Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates
into useful products, which enables biosystems to perform all their natural functions. As …

The theory of induced fit predicts that enzymes undergo conformational changes as they
bind their substrate. We have analysed the structures of 60 different enzymes to see if …

Understanding how ligand binding influences protein flexibility is important, especially in
rational drug design. Protein flexibility upon ligand binding is analyzed herein using 305 …

Conformational variation in catalytic residues can be captured as alternative snapshots in
enzyme crystal structures. Addressing the question of whether active site flexibility is an …

Cover Description Virtual screening is a process of hierarchical filtering, searching
compounds from chemical space that are suitable for interaction with targets from biological …