[AMBER] Fatty acid ester parameter file

From: <andreas.tosstorff.cup.uni-muenchen.de>
Date: Mon, 10 Dec 2018 22:28:06 +0100

Hi all,

I want to simulate the interaction between a protein and a fatty acid ester,
namely Ethylene Glycol Monolaurate.

Do you think it makes sense to use the Lipid17 parameters for the lauryl
chain here and combine it with GAFF2 parameters for ethylene glycol?


What’s the best way to build such a molecule?


Thanks a lot for your help!


Kind regards,



Andreas Tosstorff, M.Sc. Chemistry, PhD Student

Ludwig-Maximilians-University Munich

Department of Pharmacy

Pharmaceutical Technology & Biopharmaceutics

Butenandtstr. 5
D-81377 München

Tel: +49 89 2180 77059

Fax: +49 89 2180 77020



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Received on Mon Dec 10 2018 - 13:30:01 PST
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