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Role of interfacial water in the molecular dynamics-simulated dynamical transition of plastocyanin

TitoloRole of interfacial water in the molecular dynamics-simulated dynamical transition of plastocyanin
Tipo di pubblicazioneArticolo su Rivista peer-reviewed
Anno di Pubblicazione1998
AutoriArcangeli, Caterina, Bizzarri A.R., and Cannistraro S.
RivistaChemical Physics Letters
Volume291
Paginazione7-14
ISSN00092614
Abstract

Molecular dynamics simulations of dry and partially hydrated plastocyanin have been performed at 13 temperatures, in the 20-350 K range, for 600 ps to investigate the role of hydration water on the thermal activation of protein dynamics. The analysis of results points out that a sharp dynamical transition occurs in the hydrated protein at about 220 K; such a transition appearing to be smeared out in the dry protein. The dynamical transition, which is much more marked for the solvent-exposed side chains than for the Cα atoms, is strongly coupled to the hydrogen bond network restructuring dynamics involving the interfacial water.

Note

cited By 40

URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-0032503735&partnerID=40&md5=ed33e186a2cf76b9565dbbafb797a1cb
Citation KeyArcangeli19987