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> -----原始邮件-----
> 发件人: "James Starlight" <jmsstarlight.gmail.com>
> 发送时间: 2014年8月27日 星期三
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: [AMBER] Prediction of the protonation state for the ensemble of pdb structures
>
> Dear Amber users!
>
> I'm looking for the software for the prediction of the protonation states
> of the titrable (asp, glu, his) residues for the ensemble (not single) of
> the pdb structures. E.g I've made 100 models of my protein by modeller
> which are differs in the conformation of the flexible loop where there were
> alot of His, Asp and Glu residues. Depending on the conformation of the
> loop this residues can be buried or exposed to solvent so it's protonation
> states is differ. I'd like to obtain some statistics of the possible
> protonation states for the given set of the structures differs in the
> conformation of this flexible loop.
>
> I'll be very thankful for any suggestions.
>
>
> James
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Received on Wed Aug 27 2014 - 03:00:02 PDT
