Using 1 H and 13 C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach

Solving conformations of cyclic peptides can provide insight into structure-activity and structure-property relationships, which can help in the design of compounds with improved bioactivity and/or ADME characteristics. The most common approaches for determining the structures of cyclic peptides are...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018-05, Vol.20 (20), p.14003-14012
Hauptverfasser:	Nguyen, Q Nhu N, Schwochert, Joshua, Tantillo, Dean J, Lokey, R Scott
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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