Puckering Free Energy of Pyranoses: an NMR and Metadynamics-Umbrella Sampling Investigation - Physics > Chemical PhysicsReport as inadecuate




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Abstract: We present the results of a combined metadynamics-umbrella samplinginvestigation of the puckered conformers of pyranoses described using thegromos 45a4 force field. The free energy landscape of Cremer-Pople puckeringcoordinates has been calculated for the whole series of alpha and betaaldohexoses, showing that the current force field parameters fail inreproducing proper puckering free energy differences between chair conformers.We suggest a modification to the gromos 45a4 parameter set which improvesconsiderably the agreement of simulation results with theoretical andexperimental estimates of puckering free energies. We also report on theexperimental measurement of altrose conformers populations by means of NMRspectroscopy, which show good agreement with the predictions of currenttheoretical models.



Author: Emmanuel Autieri, Marcello Sega, Francesco Pederiva, Graziano Guella

Source: https://arxiv.org/



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