Related papers: A potassium ion channel simulated with a universal…
The ubiquitous aquaporin channels are able to conduct water across cell membranes, combining the seemingly antagonist functions of a very high selectivity with a remarkable permeability. Whereas molecular details are obvious keys to perform…
Selectivity filter is a gate in ion channels which are responsible for the selection and fast conduction of particular ions across the membrane (with high throughput rates of $10^8$ ions/sec and a high 1:$10^4$ discrimination rate between…
Convolutional neural networks (CNN) are utilized to encode the relation between initial configurations of obstacles and three fundamental quantities in porous media: porosity ($\varphi$), permeability $k$, and tortuosity ($T$). The…
From the vasculature of animals to the porous media making up batteries, the core task of flow networks is to transport solutes and perfuse all cells or media equally with resources. Yet, living flow networks have a key advantage over…
Ions in water are the liquid of life. Life occurs almost entirely in 'salt water'. Water itself (without ions) is lethal to animal cells and damaging for most proteins. Water must contain the right ions in the right amounts if it is to…
This article presents a novel computational model to study the selective filtering of biological hydrogels due to the surface charge and size of diffusing particles. It is the first model that includes the random 3D fiber orientation and…
Data for voltage-activation of a potassium channel (Matulef et al. Proc Natl Acad Sci USA 110: 17886-17891. 2013) were, as conventionally done, fitted by the authors by a Boltzmann function, i.e. by a curvilinear profile. Reanalysis of the…
Neuronal membrane potentials fluctuate stochastically due to conductance changes caused by random transitions between the open and close states of ion channels. Although it has previously been shown that channel noise can nontrivially…
Quantum calculations on the voltage sensing domain (VSD) of the Kv1.2 potassium channel (pdb: 3Lut)have been carried out on a 904 atoms subset of the VSD, plus 24 water molecules. Side chains pointing away from the center of the VSD were…
In recent years, extracellular vesicles such have become promising carriers as the next-generation drug delivery platforms. Effective loading of exogenous cargos without compromising the extracellular vesicle membrane is a major challenge.…
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
In recent years, convolutional neural networks (CNNs) have experienced an increasing interest in their ability to perform a fast approximation of effective hydrodynamic parameters in porous media research and applications. This paper…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
The theory of electrokinetic ion transport in cylindrical channels of a fixed surface charge density is revisited. Attention is focused on impact of the hydrophobic slippage and mobility of adsorbed surface charges. We formulate generalised…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
We investigate the outflux of ions through the channels in a cell membrane. The channels undergo an open/close cycle according to a periodic schedule. Our study is based both on theoretical considerations relying on homogenization theory,…
A simple theory of ion permeation through a channel is presented, in which diffusion occurs according to Fick's law and drift according to Ohm's law, in the electric field determined by all the charges present. This theory accounts for…
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is…
There has been tremendous experimental progress in the last decade in identifying the structure and function of biological pores (ion channels) and fabricating synthetic pores. Despite this progress, many questions still remain about the…