相关论文: Self-organized Models of Selectivity in Ca and Na …

Here we show, combining a simulation and theoretical study, that electrostatic correlations typical of multivalent ions can reverse the selectivity of a biological nanochannel. Our results provide a physical mechanism for a new,…

The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…

Computational prediction of protein structures is a difficult task, which involves fast and accurate evaluation of candidate model structures. We propose to enhance single model quality assessment with a functionality evaluation phase for…

In this work, we present a quantum transport model for the selectivity filter in the KcsA potassium ion channel. This model is fully consistent with the fact that two conduction pathways are involved in the translocation of ions thorough…

Selective adsorption in a two-dimensional model of a binary hard-disk mixture on patterned adhesive surfaces is studied using grand canonical Monte Carlo simulations. The two species have equal diameters and equal bulk chemical potentials,…

We present an equilibrium statistical-mechanical theory of selectivity in biological ion channels. In doing so, we introduce a grand canonical ensemble for ions in a channel's selectivity filter coupled to internal and external bath…

We show that deterministic systems with strong nonlinearities seem to be more appropriate to model sandpiles than stochastic systems or deterministic systems in which discontinuities are the only nonlinearity. In particular, we are able to…

Ion channels are proteins with a hole down the middle embedded in cell membranes. Membranes form insulating structures and the channels through them allow and control the movement of charged particles, spherical ions, mostly Na+, K+, Ca++,…

The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here, we investigate the salt-dependent…

This paper presents an approach for side channel cryptanalysis with iterative approximate Bayesian inference, based on sequential decoding methods. Reliability information about subkey hypotheses is generated in the form of likelihoods, and…

The conceptual landscape of convection has two simple gateways: optimal function and random form. Optimal convection adjusts toward a univariate ideal called neutrality. Convection form involves elements (parcels, bubbles, drafts) whose…

Neuronal cells present periodic trains of localized voltage spikes involving a large amount of different ionic channels. A relevant question is whether this is a cooperative effect or it could also be an intrinsic property of individual…

Traditionally, ion-selectivity in nanopores and nanoporous membranes is understood to be a consequence of Debye overlap, in which the Debye screening length is comparable to the nanopore radius somewhere along the length of the nanopore(s).…

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,…

The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…

We study the selective adsorption of various cations into a layered slit system using grand canonical Monte Carlo simulations. The slit system is formed by a series of negatively charged membranes. The electrolyte contains two kinds of…

We introduce a self-consistent multi-species kinetic theory based on the structure of the narrow voltage-gated potassium channel. Transition rates depend on a complete energy spectrum with contributions including the dehydration amongst…

Ion channels selectively transport ions, yet the underlying mechanisms remain elusive. We propose a physical model based on the Driven Damped Harmonic Oscillator (DDHO), where self-organizing turbulent structures in the ionic flow generate…

Selective classifiers improve model reliability by abstaining on inputs the model deems uncertain. However, few practical approaches achieve the gold-standard performance of a perfect-ordering oracle that accepts examples exactly in order…

Self-organization of neural circuitry is an appealing framework for understanding cortical development, yet its applicability remains unconfirmed. Models for the self-organization of neural circuits have been proposed, but experimentally…