[AMBER] MCPB, how to treat protein-attached Ru-dye

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Sun, 26 Dec 2021 00:05:28 -0500

Dear Amber Community,

I’m wondering how to use MCPB to parameterize Ru(bpy)2(4-BrCH2-4’-CH3-bpy), where the Br is replaced by the S of a Cys sidechain?
Do I split the Cys residue, giving the sidechain to the Ru ligand and the backbone a new residue type?
I’d greatly appreciate any details of how to proceed.


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Received on Sat Dec 25 2021 - 21:30:02 PST
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