000222054 001__ 222054
000222054 005__ 20181203024406.0
000222054 0247_ $$2doi$$a10.1016/j.bbabio.2016.07.004
000222054 022__ $$a0005-2728
000222054 02470 $$2ISI$$a000382419000004
000222054 037__ $$aARTICLE
000222054 245__ $$aVibrational fingerprints of the Mn4CaO5 cluster in Photosystem II by mixed quantum-classical molecular dynamics
000222054 260__ $$bElsevier Science Bv$$c2016$$aAmsterdam
000222054 269__ $$a2016
000222054 300__ $$a9
000222054 336__ $$aJournal Articles
000222054 520__ $$aA detailed knowledge of the structures of the catalytic steps along the Kok-Joliot cycle of Photosystem II may help to understand the strategies adopted by this unique enzyme to achieve water oxidation. Vibrational spectroscopy has probed in the last decades the intermediate states of the catalytic cycle, although the interpretation of the data turned out to be often problematic. In the present work we use QM/MM molecular dynamics on the S-2 state to obtain the vibrational density of states at room temperature. To help the interpretation of the computational and experimental data we propose a decomposition of the Mn4CaO5 moiety into five separate parts, composed by "diamond" motifs involving four atoms. The spectral signatures arising from this analysis can be easily interpreted to assign experimentally known bands to specific molecular motions. In particular, we focused in the low frequency region of the vibrational spectrum of the S-2 state. We can therefore identify the observed bands around 600-620 cm(-1) as characteristic for the stretching vibrations involving Mn1-O1-Mn2 or Mn3-O5 moieties. (C) 2016 Elsevier B.V. All rights reserved.
000222054 6531_ $$aInfrared spectra
000222054 6531_ $$aFTIR
000222054 6531_ $$aPhotosystem II
000222054 6531_ $$aDensity functional theory
000222054 6531_ $$aVDOS
000222054 700__ $$uUniv Aquila, Dept Phys & Chem Sci, Via Vetoio Coppito, I-67100 Laquila, Italy$$aBovi, Daniele
000222054 700__ $$uUniv Roma La Sapienza, Dept Chem, Ple Aldo Moro 5, I-00185 Rome, Italy$$aCapone, Matteo
000222054 700__ $$uUniv Aquila, Dept Phys & Chem Sci, Via Vetoio Coppito, I-67100 Laquila, Italy$$aNarzi, Daniele
000222054 700__ $$uUniv Aquila, Dept Phys & Chem Sci, Via Vetoio Coppito, I-67100 Laquila, Italy$$aGuidoni, Leonardo
000222054 773__ $$j1857$$tBiochimica Et Biophysica Acta-Bioenergetics$$k10$$q1669-1677
000222054 909C0 $$xU10095$$0252439$$pISIC
000222054 909CO $$pSB$$particle$$ooai:infoscience.tind.io:222054
000222054 917Z8 $$x148230
000222054 937__ $$aEPFL-ARTICLE-222054
000222054 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000222054 980__ $$aARTICLE