[AMBER] Parameters for Iron Oxide

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 11 Feb 2021 05:42:10 -0500

Dear Amber Community,

I want to study protein-mineral interactions, where the mineral is specifically one of the common forms of iron oxide. The article J. Phys. Chem. C 2007, 111, 30, 11363–11375 makes it sound as if the Amber force field already has bonded parameters for Fe-hydroxyl interactions (no bonded terms were used for Fe and non-hydroxyl oxygens as these atoms were fixed): "Finally, we made use of the AMBER force field parameters for the iron oxide-cytochrome short-range interactions as well as for the iron oxide-surface hydroxyl interactions.” But, the paper does neither provide a citation nor indicate the atom types that were used, leaving me rather clueless as to what specific parameters were invoked. I’ve tried contacting the authors twice to no avail (the paper is rather old). Can anyone point in the right direction as to what parameters I could use for iron oxide, or if needed, how I would parameterize the needed terms?

Best regards,
Matthew Guberman-Pfeffer
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Received on Thu Feb 11 2021 - 03:00:02 PST
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