Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/43245
Title: Difining the Nature of Thermal Intermediate in 3 State Folding Proteins: Apoflavodoxin, a Study Case
Author: García Fandiño, Rebeca
Bernadó Peretó, Pau
Ayuso Tejedor, Sara
Sancho, Javier
Orozco López, Modesto
Keywords: Proteïnes
Estudi de casos
Dinàmica molecular
Proteins
Case studies
Molecular dynamics
Issue Date: Aug-2012
Publisher: Public Library of Science (PLoS)
Abstract: The early stages of the thermal unfolding of apoflavodoxin have been determined by using atomistic multi microsecond-scale molecular dynamics (MD) simulations complemented with a variety of experimental techniques. Results strongly suggest that the intermediate is reached very early in the thermal unfolding process and that it has the properties of an"activated" form of the native state, where thermal fluctuations in the loops break loop-loop contacts. The unrestrained loops gain then kinetic energy corrupting short secondary structure elements without corrupting the core of the protein. The MD-derived ensembles agree with experimental observables and draw a picture of the intermediate state inconsistent with a well-defined structure and characteristic of a typical partially disordered protein. Our results allow us to speculate that proteins with a well packed core connected by long loops might behave as partially disordered proteins under native conditions, or alternatively behave as three state folders. Small details in the sequence, easily tunable by evolution, can yield to one or the other type of proteins.
Note: Reproducció del document publicat a: http://dx.doi.org/10.1371/journal.pcbi.1002647
It is part of: PLoS Computational Biology, 2012, vol. 8, num. 8, p. e1002647
Related resource: http://dx.doi.org/10.1371/journal.pcbi.1002647
URI: http://hdl.handle.net/2445/43245
ISSN: 1553-734X
Appears in Collections:Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona))
Articles publicats en revistes (Bioquímica i Biomedicina Molecular)

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