AMBER Archive (2005)

Subject: Re: AMBER: MMPBSA calculations on Highly charged systems

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Tue May 17 2005 - 07:36:16 CDT

Em Tue, 17 May 2005 12:01:21 +0100
  "Vitor Manuel Sousa F?x" <vfelix_at_dq.ua.pt> escreveu:
> MMPBSA calculations with highly charged species
>
> One of my students is working on molecular recognition
>of anions by macrocylic receptors. The charges of anions
>are typically -2 while the receptors take the charge of
>+6. He is using the MMPBSA methodology to estimate the
>values
> stability constants in water. However, the values found
>are systematically overestimated (using PB or GB) when
>compared with experimental ones. I suspect that the
>MMPBSA approach is inappropriate for the estimation of
>stability constants when highly charged species are
>considered. Can anyone send me some information about
>this matter?
> Thank you very much in advance
>
> Vitor Felix
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Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

pode me mandar o artigo deste trabalho?

obrigado

nelson
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