Dear Kennie,
> The RED server is for RESP charge evaluation and I am not sure if it
> can help design metal ion FFs and if so, how good it is overall for
> these cases.
I think this statement is simply not correct; R.E.D. Server is not
only for RESP charge derivation; and for your information R.E.D.
Server Dev. handles all the elements of the periodic table and
performs far more than charge derivation...
See
http://q4md-forcefieldtools.org/REDS-Development/news.php
vs
http://q4md-forcefieldtools.org/REDS/news.php
regards, Francois
> On Jan 8, 2014, at 4:56 AM, Yip Yew Mun <yipy0005.gmail.com> wrote:
>
>> 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
>>
>> Sent from my iPhone
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>
> Kenneth M. Merz, Jr.
> Director, Institute for Cyber Enabled Research (iCER)
> Joseph Zichis Chair in Chemistry
> Department of Chemistry
> Department of Biochemistry and Molecular Biology
> Michigan State University
> 578 S. Shaw Lane
> East Lansing, MI 48824-1322
>
> Phone: 517-355-9715 (Chemistry)
> 517-884-2540 (iCER)
> 517-353-7248 (Fax)
> Cell: 814-360-0376
>
> e-mail: kmerz1.gmail.com
> http://www.merzgroup.org/
> https://icer.msu.edu
> iCER Help: https://contact.icer.msu.edu/contact
>
> However, one should bear in mind that a macromolecular refinement
> against high resolution data is never finished, only abandoned.
>
> George Sheldrick (2008), Acta Crystallogr. D64 112-122.
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Received on Thu Jan 09 2014 - 12:30:04 PST
