Computationally Assisted Analysis of NMR Chemical Shifts as a Tool in Conformational Analysis.
Org Lett
; 26(31): 6529-6534, 2024 Aug 09.
Article
en En
| MEDLINE
| ID: mdl-38888989
ABSTRACT
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.
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Banco de datos:
MEDLINE
Idioma:
En
Revista:
Org Lett
Asunto de la revista:
BIOQUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
España