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

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