Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics

The data set contains kinetic NMR experiments for monitoring the Morita-Baylis-Hillmann (MBH) reaction between methyl acrylate and different aldehydes (Benzaldehyde, Pivalaldehyde, and Acetaldehyde) in water solvent. The data also contains results of the computational simulation by ab initio molecular dynamics and metadynamics of the MBH rate-determining step. The data set contains raw files of NMR spectra for the reaction characterization and XYZ coordinates of the simulated molecules. The data set is part of the supporting information for the article "Conformation-Driven Duality in the MBH Proton Transfer Mechanism: Dynamic View of Solvent and Entropic Effects" .