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From: Qiang Zhong (zqiang320_at_webmail.hzau.edu.cn)
Date: Sun Jul 22 2007 - 03:23:02 CDT
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Dear all:
I am reading AlchemicalFEP-Oct2006.pdf.
I have complex of ATP and Kinase, I want to investigate the free energy of
reaction, Firstly, I want to use QM/MM framework, But I could not get suitable
QM software,So I want to use FEP method in NAMD to do it, But I find example
about FEP
http://www.ks.uiuc.edu/Research/namd/tutorial/fep/
is not about enzyme reaction, I want to know whether I can use this method for my
investigation? Thank you very much!
Eager to receive your letter!
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