CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
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DOI: 10.1021/acs.jctc.4c01691
Abstract: Enzymes play crucial roles in all biological systems by catalyzing a myriad of chemical reactions. These reactions range from simple one-step processes to intricate multistep cascades. Predicting mechanistically appropriate binding modes along a reaction pathway… read more here.
Keywords: charmm gui; gui enzydocker; ligand; along reaction ... See more keywords