[AMBER] calculation the entropy of a membrane DPPC-protein-ligand complex

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From: xiaojiong <xiaojiong.zju.edu.cn>
Date: Wed, 13 Jun 2012 21:37:08 +0800

Hi all,
My protein is a membrane protein so I add DPPC for my protein-ligand complex.Now I want to calculation the entropy and the binding free energy,then I also want to decompose the free energy contributions.When I calculation the entropy,I take the DPPC-protein complex as receptor that has 20,000 atoms.The progress is very slow.I want to know whether I can strip DPPC like water when I calculation the entropy,the binding free energy and decompose the free energy contributions.Can you give me some advice?Thank you very much!
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Received on Wed Jun 13 2012 - 07:00:04 PDT