Thanks for the replies .. by "classic" I meant a great article and one of
the first which described application of hydration maps .. at least among
the articles i read.
so (0.5-A)³ grid element .. that means its size = 0.125 A^3 .. the
calculations can be easily done now .. thanks
On Thu, Oct 23, 2014 at 5:01 PM, Suhaib Shekfeh <s.shekfeh.gmail.com> wrote:
> In a classic paper by T. Chaetham III and P. Kollman "Molecular Dynamics
> Simulations Highlight the Structural Differences among DNA : DNA , RNA :
> RNA , and DNA : RNA Hybrid Duplexes" JACS 1997, they mentioned:
> "For 1000 frames, the expected number of waters per grid element, assuming
> bulk water density, is 4.18. " 1000 Frames corresond to 1 ns in their
> calculations, as the interval was 1 ps.
>
> Could somebody explain the physical chemistry principles that connects
> number of hits in 1 ns to density. I need exact physical mathematical
> derivation. you can simply to refer to a reference if it is easier. Many
> thanks.
>
>
> --
> Pharmacist. Suhaib Shekfeh
> Medicinal Chemistry
> Institute of Pharmacy
> Martin-Luther-Universität Halle-Wittenberg
> Wolfgang-Langenbeck-Str. 4
> 06120 Halle (Saale), Germany
>
> Tel: 0049 345 55 25 043
> Fax: 0049 345 55 27 355
> Local Time : GMT + 1
> http://pc.pharmazie.uni-halle.de/medchem/mitarbeiter/shekfeh/
> LinkedIn : http://www.linkedin.com/pub/suhaib-shekfeh/b/65a/255
>
--
Pharmacist. Suhaib Shekfeh
Medicinal Chemistry
Institute of Pharmacy
Martin-Luther-Universität Halle-Wittenberg
Wolfgang-Langenbeck-Str. 4
06120 Halle (Saale), Germany
Tel: 0049 345 55 25 043
Fax: 0049 345 55 27 355
Local Time : GMT + 1
http://pc.pharmazie.uni-halle.de/medchem/mitarbeiter/shekfeh/
LinkedIn : http://www.linkedin.com/pub/suhaib-shekfeh/b/65a/255
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Received on Sun Oct 26 2014 - 07:00:02 PDT
