AMBER Archive (2003)

Subject: Summary: Protein-Inhibitor binding affinity

From: William Wei (william.wei_at_utoronto.ca)
Date: Fri Mar 28 2003 - 08:51:30 CST

Original question:

I want to calculate the binding affinity of protein complex with inhibitors.
Could anyone give me some suggestion? Except molecular dynamics simulation
in amber, what other software is good at it? Or some reference. Thanks.

Have a good day,

William

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Have a look to the SCORE site:
http://mdl.ipc.pku.edu.cn/drug_design/work/score.html

I think this is exactly what you are looking for.

Rino

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You can try the linear interaction energy method, based also on
molecular dynamics simulations. You can find more information of the
method and the software related on the Aqvist group web page:

 http://xray.bmc.uu.se/~aqwww/

Hope this helps,
Hugo
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Thank Hugo and Rino for their information!

Have a good day!
William