TCB Publications - Abstract

Manel A. Balsera, Willy Wriggers, Yoshitsugu Oono, and Klaus Schulten. Principal component analysis and long time protein dynamics. Journal of Physical Chemistry, 100:2567-2572, 1996.

BALS96 It has been suggested that principal component analysis can identify slow modes in proteins and, thereby, facilitate the study of long time dynamics. However, sampling errors due to finite simulation times preclude the identification of slow modes that can be used for this purpose. This is demonstrated numerically with the aid of G-actin simulations, and analytically with the aid of a model which is exactly recoverable by Principal Component Analysis.

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