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Article ID: 542 - Last Modified:

I am working on a protein that contains a heme. Has there been any development work on parameter sets for heme compatible with OPLS_2005 or OPLS_2001?

OPLS_2005 does have parameters for heme groups. For any kind of modeling, the bonding and formal charges need to be correct. Please use the Protein Preparation Wizard when preparing these proteins. If you have problems, check the formal charges and bonding.

Keywords: OPLS_2005, heme , parameters, protein preparation wizard, Maestro

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