[AMBER] free energy of solvation of small molecules

From: Fabian gmail <fabian.glaser.gmail.com>
Date: Tue, 17 Nov 2015 15:51:50 +0200


Is there a way in Amber to compute the free energy of solvation of a single small molecule, using a mixture of solvents?

I know how to prepare the solvent mixture with packmol and the small molecule and peform the simulation, my question is about the calculation itself. I am interested to compare several different drugs in several different solvent mixtures.

If somebody has done something similar and can give me some inputs or direct me some relevant papers I will much appreciate that.

Thanks a lot,


Dr. Fabian Glaser
Head of the Structural Bioinformatics section

Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa 32000, ISRAEL

fglaser at technion dot ac dot il
Tel: +972 4 8293701

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Received on Tue Nov 17 2015 - 06:00:05 PST
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