Related papers: From Structure to Function in Open Ionic Channels
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
Because the desire to explore opaque materials is ordinarily frustrated by multiple scattering of waves, attention has focused on the transmission matrix of the wave field. This matrix gives the fullest account of transmission and…
Microfluidic channels with embedded ion permselective medium under the application of electric current are commonly used for electrokinetic processes as on-chip ion concentration polarization (ICP) and bioparticle preconcentration to…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
The classical continuum theories fail to describe the ionic transport in Angstrom channels, where conduction deviates from Ohm's law, as attributed to dehydration/self-energy barrier and dissociation of Bjerrum ion-pairs in previous work.…
Potassium channels play critical roles in many physiological processes, providing a selective permeation route for K+ ions in and out of a cell, by employing a carefully designed selectivity filter, evolutionarily conserved from viruses to…
We consider an exactly tractable model of the Kramers type for the voltage-dependent gating dynamics of single ion channels. It is assumed that the gating dynamics is caused by the thermally activated transitions in a bistable potential.…
The phenomenon of Euclidean resonance (a strong enhancement of quantum tunneling through a nonstationary potential barrier) is applied to disintegration of atoms and molecules through tunnel barriers formed by applied constant and…
The flow of ions through permeable channels causes voltage drop in physiological nanodomains such as synapses, dendrites and dendritic spines, and other protrusions. How the voltage changes around channels in these nanodomains has remained…
Ion transport through narrow water--filled channels is impeded by a high electrostatic barrier. The latter originates from the large ratio of the dielectric constants of the water and a surrounding media. We show that ``doping'', i.e.…
The work develops the structure-dynamic approach in nanoionics for detailed description of non-stationary ion-transport processes in irregular potential relief (direct problem) and interpretation of ionic properties and characteristics of…
We construct an explicitly solvable Landau mean-field theory for volume phase transitions of confined or fixed ions driven by relative concentrations of divalent and monovalent counterions. Such phase transitions have been widely studied in…
The nonlinear electrokinetic response of ionic solutions is important in nanofluidics. However, quantitatively understanding the mechanisms is still a challenging problem because of a lack of analytic approaches. Here, a general framework…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Proteins' fuzziness are features for communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene…
The majority of stochastic channel models rely on the electromagnetic far-field assumption, which allows to decompose the channel in terms of plane waves. The far-field assumption breaks down in future applications that push towards the…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…