AMBER Archive (2009)

Subject: [AMBER] SCC-DFTB MD for mercury ions in proteins

From: Vaida Arcišauskaitė (euristika_at_gmail.com)
Date: Thu Aug 27 2009 - 11:41:17 CDT

Hello,

I would like to ask if the SCC-DFTB method for hybrid QM/MM
simulations within the Amber Molecular Dynamics Package has been
parametrized for mercury ions (Hg2+) in proteins?

Thank you very much for your attention and looking forward to hear from you.

Vaida Arcisauskaite
PhD student at LIFE faculty
University of Copenhagen
Denmark

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