Computationally Assisted Analysis of NMR Chemical Shifts as a Tool in Conformational Analysis.

Cristina CuadradoFrancisco Cen-PachecoAntonio Hernández Daranas

Published in: Organic letters (2024)

A key to understanding the properties of functional molecules is to determine their conformation in solution. A conformational analysis procedure that relies on quantum mechanical calculations and the widely used DP4+ probability was evaluated to decipher the structural information encoded in NMR chemical shifts. The results underscore the potential utility of using NMR chemical shifts in advancing conformational analysis studies of complex molecules in solution.

Keyphrases

molecular dynamics
molecular dynamics simulations
magnetic resonance
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crystal structure