Intensity fluctuations of the copper site resonant vibrational modes as observed by MD simulation in single plastocyanin molecule

被引：11

作者：

Bizzarri, AR ^{[1
]}

Cannistraro, S ^{[1
]}

机构：

[1] Univ Tuscia, Dipartimento Sci Ambientali, INFM, I-01100 Viterbo, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 349卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)01245-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The bond distance of the copper-sulfur in the plastocyanin (PC) active site has been followed along the molecular dynamics (MD) simulation trajectory, in a single molecule configuration. The power spectrum of the bond distance fluctuations, calculated for different time intervals, qualitatively reproduces the main spectral features of the experimental resonance Raman spectra of PC. The peak intensities of the vibrational modes appear significantly fluctuate during the dynamical evolution of the system. Such a variability, even if it occurs at an enormously different time scale, is consistent with the fluctuations observed in the experimental Raman spectra of similar systems when the single molecule limit is approached. (C) 2001 Elsevier Science BN. All rights reserved.

引用

页码：503 / 510

页数：8

共 35 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids

[2] Role of interfacial water in the molecular dynamics-simulated dynamical transition of plastocyanin [J].

Arcangeli, C ;

Bizzarri, AR ;

Cannistraro, S .

CHEMICAL PHYSICS LETTERS, 1998, 291 (1-2) :7-14

[3]

ARCANGELI C, UNPUB J AM CHEM SOC

[4] Electric field gradient effects in Raman spectroscopy [J].

Ayars, EJ ;

Hallen, HD ;

Jahncke, CL .

PHYSICAL REVIEW LETTERS, 2000, 85 (19) :4180-4183

[5]

Basche T., 1997, SINGLE MOL OPTICAL D

[6] Flickering noise in the potential energy fluctuations of proteins as investigated by MD simulation [J].

Bizzarri, AR ;

Cannistraro, S .

PHYSICS LETTERS A, 1997, 236 (5-6) :596-601

[7] Glasslike dynamical behavior of the plastocyanin hydration water [J].

Bizzarri, AR ;

Paciaroni, A ;

Cannistraro, S .

PHYSICAL REVIEW E, 2000, 62 (03) :3991-3999

[8] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[9] Long-term molecular dynamics simulation of copper plastocyanin in water [J].

Ciocchetti, A ;

Bizzarri, AR ;

Cannistraro, S .

BIOPHYSICAL CHEMISTRY, 1997, 69 (2-3) :185-198

[10] Supercooled liquids and the glass transition [J].

Debenedetti, PG ;

Stillinger, FH .

NATURE, 2001, 410 (6825) :259-267

← 1 2 3 4 →