On Thu, Apr 24, 2014, Fabian Glaser wrote:
>
> Thanks a lot, no they are not known to form dimers, they form crystals
> of course but I thought I could learn something about their different
> interactions or similar using amber. And you are right about they
> getting apart during the simulation.
>
> They form crystals of course, but I wanted to be able to say something
> about their "differences" or similarities in forming the crystals or
> at least about their interactions in solution, as a way to propose
> experiments or improve the way they are given to the patients (currently
> two different crystals).
>
> One of their main problems of course is solubility, so I am really
> firing in the dark for the moment.....
Here is a paper that gets at solubility more directly:
%A M.J. Schnieders
%A J. Baltrusaitis
%A Y. Shi
%A G. Chattree
%A L. Zheng
%A W. Yang
%A P. Ren
%T The Structure, Thermodynamics, and Solubility of Organic Crystals from
Simulation with a Polarizable Force Field
%J J. Chem. Theory Comput.
%V 8
%P 1721-1736
%D 2012
...good luck....dac
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Received on Thu Apr 24 2014 - 07:00:02 PDT
