Dear Maura,
The feature of using organic solvents has been added to the APR workflow.
You can download the latest version of APR scripts from GitHub:
https://github.com/GilsonLabUCSD/APR
Let me know if your have any further questions.
Regards,
Jane
On Wed, Oct 18, 2017 at 9:34 AM, Maura Malinska <mmalinska.chem.uw.edu.pl>
wrote:
> Dear all,
>
> I am using APR (attach-pull-release) method to calculate thermodynamic
> signatures of binding for some host-guest systems. Everything is working
> perfectly and scripts are great.
>
> I have also systems that are not soluble in water. I was wondering can I
> use these scripts to simulate binding in chloroform. I have tried to
> change them, but unsuccessfully, because it assumes that solvent is
> water and you can change only water model.
>
> Is it possible to change those scripts? Any help will be apprecieted.
>
> Best regards,
>
> --
> Maura Malinska
> Research Associate
> Faculty of Chemistry
> University of Warsaw
> ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland
>
> tel. 22 55 26 356
> mmalinska.chem.uw.edu.pl
>
> www.uw.edu.pl,
> http://crystal.chem.uw.edu.pl/staff/malinska.html
>
>
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>
--
Dr. Jian (Jane) Yin
Postdoctoral Researcher
3117 Gilson Lab Office
Skaggs School of Pharmacy and
Pharmaceutical Sciences, UCSD
9500 Gilman Dr., La Jolla, CA 92093-0736
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Received on Fri Oct 20 2017 - 14:30:02 PDT
