Effect of 4-Hydroxy-L-Proline-Containing Podands on the Stereoselectivity of Biginelli Reaction According to Molecular Dynamics

The data of calculations of metadynamic simulation of Biginelli reaction mixtures containing benzaldehyde, acetoacetic ether, urea and a chiral inductor (hydroxyproline containing a podand with 4 oxyethylene units in the basic (O4) or salt (O4_H2) form) are presented. The purpose of performing these calculations was to see from which diastereotopic side with respect to the chiral inductor the preferential approach of the reactant molecules occurs and whether this contributes to stereodifferentiation at the diffusion stage of the reaction. The calculations were made in the Gromax and Plumed software and can be visualized using the same tools. The data set includes the composition of reaction mixtures (pdb), system topology (tm), trajectories (xtc), energy change data (edr), values ​​of collective variables (HILLS), metadynamic energy maps (pdf).