85 citations · 170 across the 4 of their papers we have counts for
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Puckering Free Energy of Pyranoses: an NMR and Metadynamics--Umbrella Sampling Investigation
Emmanuel Autieri, Marcello Sega, Francesco Pederiva +1
We present the results of a combined metadynamics--umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free ene…
Puckering Free Energy of Pyranoses Using a Combined Metadynamics-Umbrella Sampling Approach
E. Autieri, M. Sega, F. Pederiva
We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the gromos 45a4 force field. The free ener…
On the Calculation of Puckering Free Energy Surfaces
Marcello Sega, Emmanuel Autieri, Francesco Pederiva
Cremer-Pople puckering coordinates appear to be the natural candidate variables to explore the conformational space of cyclic compounds, and in literature different parametrization…