[AMBER] parameters for CO2+

From: <moitrayee.mbu.iisc.ernet.in>
Date: Tue, 15 Feb 2011 11:35:31 +0530 (IST)

Dear Amber Users,

I am simulating a protein with Co2+ at the active site. I am
stuck with the simulations because of unavailability of Co2+
parameters. It would be of great help if someone can suggest
me how can I derive the parameters for the same.

As an other option, as has been reported that the proteins
conformations does not change drastically upon binding to Fe2+
ions. Can we use the FE parameters from the parm99 parameter
file instead of parameterizing for Co2+.

Thanks a lot in advance for any suggestions.

Best Regards,
Moitrayee Bhattacharyya

This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
AMBER mailing list
Received on Mon Feb 14 2011 - 22:30:02 PST
Custom Search