Bond between custom ligand and protein sidechain

From: McGuire, Kelly (
Date: Thu Jun 04 2020 - 20:05:51 CDT

I haven't ever tried this before. I have a custom copper ligand that I am trying to simulate in an ion channel. I would like to have an explicit bond between the copper and an imidazole nitrogen on a histidine sidechain in the protein. I have a topology and parameter file for my copper ligand. How do I specify and keep a bond between the histidine sidechain and the copper of my ligand? Thanks!

Kelly L. McGuire

PhD Candidate


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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