Macrocylic peptide solution structure

[Riley Carter]

Hello Dr. Lee,

I have a 36 amino acid peptide that has been contains 4 macrocycles installed between side chains. I'd like to generate a solution structure of the molecule based on H-H NOESY data that I've assigned. Is there any way to add or alter the side chains to put these linkages into the structural calculation? 

Thank you,

Riley 

[Lee, Woonghee]

Hi,

 

You need to move to Xplor-NIH eventually after getting restraints as many as possible. In ponderosax.py from BestEvaluated folder, you might need to define cyclic peptides and their relations. Please consider Xplor-NIH mailing list.

https://nmr.cit.nih.gov/xplor-nih/

 

Best,

 

Woonghee Lee, I.E.I.P., M.S., Ph.D.

 

Assistant Professor & Data Science and Chemistry Certificate Program Director

Department of Chemistry

University of Colorado Denver

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woongh...@ucdenver.edu

 

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Woonghee Lee

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From: nmr-s...@googlegroups.com <nmr-s...@googlegroups.com> on behalf of Riley Carter <rileyca...@gmail.com>
Date: Thursday, April 23, 2026 at 7:18 PM
To: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: [NMR POKY/SPARKY] Macrocylic peptide solution structure

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[Riley Carter]

Dr. Lee,

Thank you for the clarification and help.

Yours,

Riley