Re: [AMBER] query regarding heme forcefield parameters

From: David A Case <>
Date: Fri, 19 Feb 2021 10:38:35 -0500

On Fri, Feb 19, 2021, Patil Pranita Uttamrao wrote:
>I am writing this to inquire regarding the forcefield parameters for the
>heme group. I need the forcefield parameters for the heme group to run the
>MD simulation of a protein having a heme group.

There are different types of heme groups, with "b" and "c" types being the
most common. Then there are smaller modifications that may be needed based
on the nature of the axial ligands to the Fe and on its oxidation state.
Start with a literature search to see if someone has already done an Amber
simulation on the particular heme protein you are interested in.

...good luck....dac

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Received on Fri Feb 19 2021 - 08:00:04 PST
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