[AMBER] interaction entropy instead of normal mode analysis

From: diaby <thomascto.163.com>
Date: Tue, 2 Aug 2016 21:57:10 +0800 (CST)

Dear Amber developer,

    Recently, I read a paper published in JACS with the title of "Interaction Entropy: a new paradigm for highly efficient and reliable computation of protein-ligand binding free energy". The author claimed their method can give more accurate entropy than normal mode analysis.

    I have tried to use their method to calculate protein-ligand binding free energy. However, the results are worse than traditional MM-PBSA calculation. I suspect that my code is incorrect.

   So, I wonder if Amber can achieve "Interaction Entropy" calculation ?

 Best regards.
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Received on Tue Aug 02 2016 - 07:00:03 PDT
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