Hi,
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,
Fabian
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
http://bku.technion.ac.il
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Received on Tue Nov 17 2015 - 06:00:05 PST
