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

[Ing. Vojtech Spiwok]

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


>Hi,
>
>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.
>
>Thanks,
>
>Gia
>