[gmx-users] GROMOS 54a7 parameters for rare amino acids (eg. beta-alanine)

[Antonio Baptista]

Hi Billy,

I know that people from the University of Minho, Portugal, have 
parameterized several non-proteinogenic amino acids for GROMOS 54A7, 
making the parameters freely available. At least two papers are published:

http://dx.doi.org/10.1021/jp4074587
http://dx.doi.org/10.1021/jp505400q

But you may also want to check with the authors, since other papers with 
more parameters had been submitted when the PhD student doing that work 
(Tarsila Castro) defended her thesis in April.

Hope this helps.

Best,
Antonio


-- 
António M. Baptista
Instituto de Tecnologia Quimica e Biologica, Universidade Nova de Lisboa
Av. da Republica - EAN, 2780-157 Oeiras, Portugal
phone: +351-214469619         email: baptista at itqb.unl.pt
fax:   +351-214411277         WWW:   http://www.itqb.unl.pt/~baptista
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On Thu, 23 Jun 2016, Billy Williams-Noonan wrote:

> Hi Gromacs Users,
>
>  Does anyone know where I can find a set of download-able parameters for
> rare amino acids?  Is there a repository of some kind?
>
> Kind regards,
>
> Billy
>
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> Billy Noonan*    |    *PhD Student    *|*    Bsci ( *Adv* ), IA Hon
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