Theoretical-computational modelling of the electric field effects on protein unfolding thermodynamics

被引：25

作者：

Amadei, A. ^{[1
]}

Marracino, P. ^{[2
]}

机构：

[1] Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, I-00031 Rome, Italy

[2] Univ Roma La Sapienza, Dipartimento Ingn Informaz Elettron & Telecomunic, I-00184 Rome, Italy

来源：

RSC ADVANCES | 2015年 / 5卷 / 117期

关键词：

IONIZATION MASS-SPECTROMETRY; GAUSSIAN ENTROPY THEORY; MOLECULAR-DYNAMICS; STATISTICAL-MECHANICS; THERMAL-DENATURATION; OLIGOMERIC PROTEINS; PRESSURE-DEPENDENCE; LIQUID WATER; MYOGLOBIN; TEMPERATURE;

D O I：

10.1039/c5ra15605j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper we present a general theoretical-computational approach to model the protein unfolding thermodynamics response to intense electric fields. The method proposed, based on atomistic simulations requiring limited computational effort, seems very promising to predict the unfolding thermodynamics field dependence, shedding light on the mechanisms involved. Application to myoglobin indicates a well defined field interval for a significant unfolding-refolding equilibrium with a melting field intensity ranging from 5.5 x 10(7) to 6.0 x 107 V m(-1) according to the protein-solvent system geometrical shape, suggesting a similar behaviour for other globular proteins.

引用

页码：96551 / 96561

页数：11

共 66 条

[1]

AHMAD F, 1982, J BIOL CHEM, V257, P2935

[2]

[Anonymous], 1996, Biomolecular Simulation: the GROMOS96 Manual and User Guide

[3]

[Anonymous], 2008, STAT MECH NONEQUILIB

[4] Statistical mechanics and thermodynamics of magnetic and dielectric systems based on magnetization and polarization fluctuations: Application of the quasi-Gaussian entropy theory [J].

Apol, MEF ;

Amadei, A ;

Di Nola, A .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (11) :4426-4436

[5] Mixed Quantum-Classical Methods for Molecular Simulations of Biochemical Reactions With Microwave Fields: The Case Study of Myoglobin [J].

Apollonio, Francesca ;

Liberti, Micaela ;

Amadei, Andrea ;

Aschi, Massimiliano ;

Pellegrino, Monica ;

D'Alessandro, Maira ;

D'Abramo, Marco ;

Di Nola, Alfredo ;

d'Inzeo, Gughelmo .

IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES, 2008, 56 (11) :2511-2519

[6]

Atkins P. W., 2011, Molecular Quantum Mechanics

[7] Communication: Influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: Dipolar effects and debunking memory [J].

Avena, Massimiliano ;

Marracino, Paolo ;

Liberti, Micaela ;

Apollonio, Francesca ;

English, Niall J. .

JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (14)

[8] TEMPERATURE-DEPENDENCE OF THE HYDROPHOBIC INTERACTION IN PROTEIN FOLDING [J].

BALDWIN, RL .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1986, 83 (21) :8069-8072

[9]

Balucani M., 2011, TECHNOLOGY DESIGN IN, DOI [10.1109/ectc.2011.5898682, DOI 10.1109/ECTC.2011.5898682]

[10] Nanosecond pulsed electric fields: A new stimulus to activate intracellular signaling [J].

Beebe, SJ ;

Schoenbach, KH .

JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY, 2005, (04) :297-300

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