Related papers: A potassium ion channel simulated with a universal…
Ion hydration structure and free energy establish criteria for understanding selective ion binding in potassium K+ ion channels, and may be significant to understanding blocking mechanisms as well. Recently, we investigated the hydration…
Organic neuromorphic device networks can accelerate neural network algorithms and directly integrate with microfluidic systems or living tissues. Proposed devices based on the bio-compatible conductive polymer PEDOT:PSS have shown high…
Tractography has become an indispensable part of brain connectivity studies. However, it is currently facing problems with reliability. In particular, a substantial amount of nerve fiber reconstructions (streamlines) in tractograms produced…
Nanofluidics, the field interested in flows at the smallest scales, has grown at a fast pace, reaching an ever finer control offluidic and ionic transport at the molecular level. Still, artificial pores are far from reaching the wealth of…
Theoretical and experimental evidences support the hypothesis that extremely low-frequency electromagnetic fields can affect voltage-gated channels. Little is known, however, about their effect on potassium channels. Kv1.3, a member of the…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…
We derive a charge conserving phase space cable equation for the propagating action potential, expressing ionic, capacitive and axoplasmic currents as functions of membrane potential. The new equation prediction of ionic current crossing…
The MARTINI coarse-grained (CG) force field is used to test the ability of CG models to simulate ionic transport through protein nanopores. The ionic conductivity of CG ions in solution was computed and compared with experimental results.…
We demonstrate the possibility of realizing a neural network in a chain of trapped ions with induced long range interactions. Such models permit one to store information distributed over the whole system. The storage capacity of such…
Recently it was demonstrated that long-lived quantum coherence exists during excitation energy transport in photosynthesis. It is a valid question up to which length, time and mass scales quantum coherence may extend, how to one may detect…
Fundamental understanding of ionic transport at the nanoscale is essential for developing biosensors based on nanopore technology and new generation high-performance nanofiltration membranes for separation and purification applications. We…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
Water molecules, confined in a carbon nanotube, were monitored using molecular dynamics simulation. Spontaneous directional transportation during a long timescale was observed in the symmetrical nanochannel by a ratchet-like mechanism. This…
Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput…
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.…
Steered molecular dynamics (SMD) simulations for the calculation of free energies are well suited for high-throughput molecular simulations on a distributed infrastructure due to the simplicity of the setup and parallel granularity of the…
The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the…
The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Electrical neural signalling typically takes place at the time-scale of milliseconds, and is typically modeled using the cable equation. This is a good approximation for processes when ionic concentrations vary little during the time course…