Thumbnail image of graphical abstract

GTKDynamo is an open-source graphical interface that combines the molecular modeling program (pDynamo) with the PyMOL molecular visualizer, which enables the determination of reaction pathways in biological systems using hybrid quantum chemical/molecular mechanical (QC/MM) potentials. The cover shows a chemical reaction step of the dehalogenase enzyme performed with GTKDynamo by José Fernando R. Bachega et al. on page 2190. The electron density of the quantum chemical region is shown as a blue mesh.