[gmx-users] Re: PCA and free energy profiles

Gia Maisuradze gia at chem.unr.edu
Mon Aug 29 19:06:13 CEST 2005

Vojtech and Yang,

Thanks for the references.


----- Original Message ----- 
From: "Ing. Vojtech Spiwok" <Vojtech.Spiwok at vscht.cz>
To: <gmx-users at gromacs.org>
Sent: Monday, August 29, 2005 12:07 AM
Subject: [gmx-users] Re: PCA and free energy profiles

> gmx-users Digest, Vol 16, Issue 70Maybe this is what you are looking for
> http://www.biophysj.org/cgi/content/abstract/88/1/15
> Vojtech Spiwok
>>I am studying the different features of protein by using principal
>>component analysis. One of them is free energy profiles. I was wondering
>>if PCA is able to reveal a measure of ruggedness of free energy profiles.
>>If anyone knows some papers regarding this topic, please, let me know.
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