38 citations · 115 across the 6 of their papers we have counts for
6 papers
Multiscale Modeling of Ion Transport in Nanopores: Fitting Implicit-Water Radial Diffusion Profiles to Explicit-Water Molecular Dynamics
Mónika Valiskó, Salman Shabbir, Eszter Molnárné Lakics +2
We develop a multiscale approach for incorporating molecular-scale transport information into computationally efficient models of ion transport through nanopores. A radially varyin…
Interplay of ion availability and mobility in the loss of cation selectivity for CaCl\textsubscript{2} in negatively charged nanopores: molecular dynamics using scaled-charge models
Salman Shabbir, Dezső Boda, Zoltán Ható
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negative…
From nanotubes to nanoholes: scaling of selectivity in uniformly charged nanopores through the Dukhin number for 1:1 electrolytes
Zsófia Sarkadi, Dávid Fertig, Zoltán Ható +2
Scaling of the behavior of a nanodevice means that the device function (selectivity) is a unique smooth and monotonic function of a scaling parameter that is an appropriate combina…
Multiscale analysis of the effect of surface charge pattern on a nanopore's rectification and selectivity properties: from all-atom model to Poisson-Nernst-Planck
Mónika Valiskó, Bartłomiej Matejczyk, Zoltán Ható +5
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamic…
Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations
Zoltán Ható, Mónika Valiskó, Tamás Kristóf +2
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to s…
Simulation study of a rectifying bipolar ion channel: Detailed model versus reduced model
Z. Ható, D. Boda, D. Gillespie +3
We study a rectifying mutant of the OmpF porin ion channel using both all-atom and reduced models. The mutant was created by Miedema et al. [Nano Lett., 2007, 7, 2886] on the basis…