Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

2018 ◽  
Vol 149 (24) ◽  
pp. 245102 ◽  
Author(s):  
Mario Bernardi ◽  
Paolo Marracino ◽  
Mohammad Reza Ghaani ◽  
Micaela Liberti ◽  
Federico Del Signore ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Aquaporin 4 ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

Electric field-controlled semiconductor nanorod assembly in solution: mechanistic insights from non-equilibrium molecular dynamics

2015 ◽  
Vol 93 (8) ◽  
pp. 888-890 ◽  
Author(s):  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Electric Fields ◽  
Self Assembly ◽  
Zero Field ◽  
Wide Range ◽  
Non Equilibrium Molecular Dynamics ◽  
Applied Fields ◽  
Preferential Alignment ◽  
Non Equilibrium

Non-equilibrium molecular dynamics (MD) of small, charged cadmium selenide nanorods have been carried out in the absence and presence of static applied electric fields. In the absence of applied fields, it was found that opposite dipolar alignment (antiferromagnetic) was achieved, along with self-assembly of the nanorods. However, in the case of induced electrophoresis in applied fields, the rods approached each other less readily, while at and above a field intensity of 0.05 V/Å, preferential alignment with the field was achieved for all rods, in contrast to the zero-field case. These results have implications for electric field-mediated control of nanorod assembly in solution, of key importance in a wide range of areas from photovoltaics to energy storage.

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study

2019 ◽  
Vol 21 (6) ◽  
pp. 3339-3346 ◽  
Author(s):  
Mario Bernardi ◽  
Paolo Marracino ◽  
Micaela Liberti ◽  
José-Antonio Gárate ◽  
Christian J. Burnham ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Membrane Proteins ◽  
Research Interest ◽  
Aquaporin 4 ◽  
Ongoing Research ◽  
Potential Applications ◽  
In Trans ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

Electroporation is a matter of intensive ongoing research interest, and a much-neglected topic in trans-membrane proteins, particularly in view of such promising potential applications in medicine and biotechnology.

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