coordination chemistry with NAMD

From: Gaurav Sharma (sharma_at_coe.neu.edu)
Date: Wed Aug 02 2006 - 14:04:04 CDT

Hi All,

I want to simulate Zinc ion - Histidine coordination bonding using NAMD.
Is it possible to simuate this bond with the available parameters for
Zn+2 ion in the Charmm force-field?

Can this bond be modeled as a covalent bond with some tweaking of the
parameters?

A more generic question would be: Is it possible to simulate
coordination bonds between metal ions and protein?

Thanks for your help.
Gaurav

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