Effects of external electric fields on lysozyme adsorption by molecular dynamics simulations

2013 ◽  
Vol 179 ◽  
pp. 26-34 ◽  
Author(s):  
Yun Xie ◽  
Chenyi Liao ◽  
Jian Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
External Electric Fields ◽  
Lysozyme Adsorption ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

Electropumping of nanofluidic water by linear and angular momentum coupling: theoretical foundations and molecular dynamics simulations

2021 ◽  
Author(s):  
Peter Daivis ◽  
Jesper Schmidt Hansen ◽  
Billy Todd
Keyword(s):  
Molecular Dynamics ◽  
Angular Momentum ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Polar Molecules ◽  
External Electric Fields ◽  
Dynamics Simulations ◽  
Angular Momentum Coupling ◽  
Momentum Coupling ◽  
Theoretical Foundations

In this article we review the relatively new phenomenon of electropumping in nanofluidic systems, in which nonzero net flow results when polar molecules are rotated by external electric fields. The...

Conformational transitions and helical structures of a dipolar chain in external electric fields

Soft Matter ◽  
2021 ◽  
Author(s):  
Yulia D. Gordievskaya ◽  
Elena Yu. Kramarenko
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Conformational Transitions ◽  
Uniform Electric Field ◽  
Conformational Behavior ◽  
Helical Structures ◽  
External Electric Fields ◽  
Dynamics Simulations

The conformational behavior of a single dipolar chain in a uniform electric field is investigated by molecular dynamics simulations.

scholarly journals Tubulin's response to external electric fields by molecular dynamics simulations

PLoS ONE ◽  
2018 ◽  
Vol 13 (9) ◽  
pp. e0202141 ◽  
Author(s):  
Joshua J. Timmons ◽  
Jordane Preto ◽  
Jack A. Tuszynski ◽  
Eric T. Wong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
External Electric Fields ◽  
Dynamics Simulations

Molecular Dynamics Simulations of the Conductivity of Aqueous NaCl in the Presence of Sucrose and Electric Fields

2014 ◽  
Vol 937 ◽  
pp. 200-206
Author(s):  
Xiao Gang Li ◽  
Shu Ai Yang ◽  
Ming Jun Tang ◽  
Jing Lei ◽  
Hui Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electric Fields ◽  
Ion Pairs ◽  
Water Molecules ◽  
Flashover Voltage ◽  
Low Humidity ◽  
Natural Contamination ◽  
Dynamics Simulations ◽  
Contact Ion Pairs

Various natural contamination components distributed on the surface of high-voltage insulators play important roles on the flashover hazard. Under the low humidity condition, the flashover voltage could be affected considerably by the sucrose contaminations. Molecular dynamics simulations have been carried out in order to reveal the microscopic mechanisms for the sucrose-involved flashover uptake. It is found that the diffusion of ions decreases significantly and thus the conductivity of aqueous medium is lowered apparently. In the presence of sucrose, the contact ion pairs formed between Na+ and Cl- ions are enhanced because both ions are less coordinated to water molecules. The influence of the external electric fields on the diffusion and conductivity were investigated as well. It is suggested that the sucrose contamination might lead to the uneven electric fields on the insulator surface.

Sign in / Sign up

Export Citation Format

Share Document