[AMBER] Charge calculation methods for RED server

From: Yip Yew Mun <yipy0005.gmail.com>
Date: Wed, 8 Jan 2014 17:56:04 +0800

Hi, I'm not sure if this is the right place to ask about the R.E.D server, so I'm just going to give it a shot.

I'm planning to simulate a zinc finger where the zinc ion is coordinated to 4 other Cys residues. I plan to calculate the charge of the Zn ion since coordination would definitely have changed its +2 charge. I know I can rely on the RED server for this, but under the charge method (e.g. Resp-A1A), how do I know which one is suitable.?

Also, while the RED website has a tutorial for metal inorganic complexes, is there a step by step guide as well on using the RED server for deriving charges of metals in proteins.?

Much appreciated for any help offered. =)

Yew Mun

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Received on Wed Jan 08 2014 - 02:00:03 PST
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