Abstract:
:The information theory measure of transfer entropy is used to extract the causality of correlated motions from molecular dynamics simulations. For each pair of correlated residues, the method quantifies which residue drives the correlated motions, and which residue responds. The measure reveals how correlated motions are used to transmit information through the system, and helps to clarify the link between correlated motions and biological function in biomolecular systems. The method is illustrated by its application to the Ets-1 transcription factor, which partially unfolds upon binding DNA. The calculations show dramatic changes in the direction of information flow upon DNA binding, and elucidate how the presence of DNA is communicated from the DNA binding H1 and H3 helices to inhibitory helix HI-1. Helix H4 is shown to act as a relay, which is attenuated in the apo state.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Kamberaj H,van der Vaart Adoi
10.1016/j.bpj.2009.07.019subject
Has Abstractpub_date
2009-09-16 00:00:00pages
1747-55issue
6eissn
0006-3495issn
1542-0086pii
S0006-3495(09)01237-5journal_volume
97pub_type
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