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Titolo:
LONG-TERM MOLECULAR-DYNAMICS SIMULATION OF COPPER PLASTOCYANIN IN WATER
Autore:
CIOCCHETTI A; BIZZARRI AR; CANNISTRARO S;
Indirizzi:
UNIV PERUGIA,DIPARTIMENTO FIS,UNITA INFM I-06100 PERUGIA ITALY UNIV PERUGIA,DIPARTIMENTO FIS,UNITA INFM I-06100 PERUGIA ITALY UNIV TUSCIA,DIPARTIMENTO SCI AMBIENTALI I-01100 VITERBO ITALY
Titolo Testata:
Biophysical chemistry
fascicolo: 2-3, volume: 69, anno: 1997,
pagine: 185 - 198
SICI:
0301-4622(1997)69:2-3<185:LMSOCP>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
PROTEIN PLASTOCYANIN; CYTOCHROME-F; FORCE-FIELD; HYDRATION; INHIBITOR; SPECTRA;
Keywords:
CROSS-CORRELATIONS; HYDROGEN BONDING; MOLECULAR DYNAMICS; PLASTOCYANIN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
39
Recensione:
Indirizzi per estratti:
Citazione:
A. Ciocchetti et al., "LONG-TERM MOLECULAR-DYNAMICS SIMULATION OF COPPER PLASTOCYANIN IN WATER", Biophysical chemistry, 69(2-3), 1997, pp. 185-198

Abstract

A long molecular dynamics simulation (1.1 ns) of fully hydrated plastocyanin has been performed and analysed to relate protein dynamics to structural elements and functional properties. The solvated structure is described in detail by the analysis of H-bond network. During all the simulation, the crystal H-bond network is maintained in the beta-sheet regions, while several H-bonds are broken or formed on the external surface of the protein. To evaluate whether such changes could be due to conformational rearrangements or to solvent competition, we have examined the average number of H-bonds between protein atoms and watermolecules, and the root mean square deviations from crystal structureas a function of protein residues. Protein mobility and flexibility have been examined by positional and dihedral angle rms fluctuations. Finally, cross-correlation maps have revealed the existence of correlated motions among residues connected by hydrogen bonds. (C) 1997 Elsevier Science B.V.

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Documento generato il 28/11/20 alle ore 04:19:17