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Titolo:
MOLECULAR-DYNAMICS SIMULATION EVIDENCES OF A BOSON PEAK IN PROTEIN HYDRATION WATER
Autore:
PACIARONI 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,SEZ CHIM & FIS I-01100 VITERBO ITALY
Titolo Testata:
Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
fascicolo: 6, volume: 57, anno: 1998,
pagine: 6277 - 6280
SICI:
1063-651X(1998)57:6<6277:MSEOAB>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
INELASTIC NEUTRON-SCATTERING; GLASS-TRANSITION; MYOGLOBIN; LIQUIDS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
32
Recensione:
Indirizzi per estratti:
Citazione:
A. Paciaroni et al., "MOLECULAR-DYNAMICS SIMULATION EVIDENCES OF A BOSON PEAK IN PROTEIN HYDRATION WATER", Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 57(6), 1998, pp. 6277-6280

Abstract

Molecular-dynamics (MD) simulations of a hydrated protein system, performed at different temperatures, allowed us to point out anomalies inthe low-frequency spectral features of hydration water. The dynamicalstructure factor calculated from the water MD trajectories shows, below 180 K, a broad inelastic peak in the law-frequency region (similar to 1.3 meV) reminiscent of the so-called boson peak observed in amorphous disordered materials. Additional evidence of this boson peak is provided by the calculated vibrational density of states. The behavior of the simulated dynamical susceptibility at various temperatures was found to be very similar to that recently obtained by scattering experiments in similar systems. Possible implications of these anomalies in the protein-solvent coupling mechanisms are briefly discussed.

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Documento generato il 28/11/20 alle ore 02:58:30