Fep setup membrane protein-Drug complex

From: ROPÓN-PALACIOS G. (biodano.geo_at_gmail.com)
Date: Tue Dec 08 2020 - 13:20:41 CST

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Dear Namd user,

I’m try run FEP calculation for protein-drug complex inserted into membrane. You can suggest me best setup configuration.

My setup is ligand into water+íons and other protein-ligand complex into membrane.

This is best cycle ?

Is necesaary applied harmonic restraint ?

Best,

Geo.

Enviado desde mi iPhone

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