[AMBER] QM/MM based binding free energy analysis AMBER

From: Soumendranath Bhakat <bhakatsoumendranath.gmail.com>
Date: Mon, 19 May 2014 00:59:58 +0530

Dear Amberists;

It has been noticed that recent developments in QM/MM based
parametirization raised some better approximation of binding free energy
close to experimental counterpart. For literature:
http://www.ncbi.nlm.nih.gov/pubmed/22210962

Literature and some other trails suggested that DFTB-SCC level QM/MM
approximation might leads to a better approximation than MM one.

I am just qurious if AMBER developers tried some test runs to check the
effect of QM/MM based free energy calculations compared to experimental one
for a better approximation of binding free energy? 


-- 
Thanks & Regards;
Soumendranath Bhakat
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Received on Sun May 18 2014 - 13:00:02 PDT
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