scholarly journals Characterization of Specific Ion Effects on PI(4,5)P2 Clustering: Molecular Dynamics Simulations and Graph-Theoretic Analysis

2020 ◽  
Vol 124 (7) ◽  
pp. 1183-1196 ◽  
Author(s):  
Kyungreem Han ◽  
Arne Gericke ◽  
Richard W. Pastor
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretic Analysis ◽  
Graph Theoretic ◽  
Specific Ion Effects ◽  
Ion Effects ◽  
Dynamics Simulations

scholarly journals Characterization of the Clustering of PI(4,5)P2-Clusters: All-Atom Molecular Dynamics Simulations and Graph-Theoretic Analysis

2018 ◽  
Vol 114 (3) ◽  
pp. 525a
Author(s):  
Kyungreem Han ◽  
Richard M. Venable ◽  
Katrice McLoughlin ◽  
Arne Gericke ◽  
Richard W. Pastor
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretic Analysis ◽  
Graph Theoretic ◽  
Dynamics Simulations

scholarly journals Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20292-20299
Author(s):  
Fikret Aydin ◽  
Maira R. Cerón ◽  
Steven A. Hawks ◽  
Diego I. Oyarzun ◽  
Cheng Zhan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chloride Ions ◽  
Complex Interplay ◽  
Microporous Carbons ◽  
Specific Ion Effects ◽  
Hydration Structure ◽  
Ion Effects ◽  
Dynamics Simulations

Molecular dynamics simulations show that the selectivity of nitrate over chloride in microporous carbons is determined by a complex interplay between voltage, confinement, and specific ion effects-including ion shape and local hydration structure.

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