Can I use FEP in NAMD for reaction of ATP with Kinase?

From: Qiang Zhong (zqiang320_at_webmail.hzau.edu.cn)
Date: Fri Jul 20 2007 - 06:46:38 CDT

• Next message: Qiang Zhong: "free energy,energy,entropy calculation for pushing ATP to active site of kinase!"
• Previous message: snoze pa: "NAMD message"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear NAMD users:
     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!

• Next message: Qiang Zhong: "free energy,energy,entropy calculation for pushing ATP to active site of kinase!"
• Previous message: snoze pa: "NAMD message"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:59 CST