Related papers: Pore-level Quantitative Structure-Activity Relatio…
Most biological molecules contain acido-basic groups that modulate their structure and interactions. A consequence is that pH gradients, local heterogeneities and dynamic variations are used by cells and organisms to drive or regulate…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
Aqueous two-phase systems (ATPSs), that is, phase-separating solutions of water soluble but mutually immiscible molecular species, offer fascinating prospects for selective partitioning, purification, and extraction. Here, we formulate a…
Biological membranes are known to form various structural motifs, from lipid bilayers to tubular filaments and networks facilitating e.g. adhesion and cell-cell communication. To understand the biophysical processes underpinning lipid-lipid…
This study investigates Quark-Gluon Plasma (QGP) in heavy-ion collisions through two avenues: high-$p_{\perp}$ frameworks and hydrodynamic modeling. Using the T$_{\text{R}}$ENTo model, we find that IP-Glasma mimicking $p=0$ value aligns…
Theoretical and experimental investigations of water vapor interaction with porous materials are very needful for various fields of science and technology. Not only studies of the interaction of water vapor and porous material as a…
In fluid transport across nanopores, there is a fundamental dissipation that arises from the connection between the pore and the macroscopic reservoirs. This entrance effect can hinder the whole transport in certain situations, for short…
A physical model for a structured tetrameric pore is studied. The pore is modeled as a device composed of four subunits, each one exhibiting two possible states (open and closed). The pore is located within a membrane that separates two…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
The macroscopic phenomenon of filtration is the separation between suspended and liquid phases and it takes place in natural environments (e.g. groundwater, soil, hyporheic zone) and industrial systems (e.g. filtration plants,…
Pore-forming toxins (PFT) are cytolytic proteins belonging to the molecular warfare apparatus of living organisms. The assembly of the functional transmembrane pore requires several intermediate steps ranging from a water-soluble monomeric…
Self-Attention Mechanism (SAM) is good at capturing the internal connections of features and greatly improves the performance of machine learning models, espeacially requiring efficient characterization and feature extraction of…
We study the permeability and selectivity (`permselectivity') of model membranes made of polydisperse polymer networks for molecular penetrant transport, using coarse-grained, implicit-solvent computer simulations. The permeability…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…
Lipid bilayers forming biological membranes are known to behave as viscous 2D fluids on submicrometer scales; usually they contain a large number of active protein inclusions. Recently, it has been shown [Proc. Nat. Acad. Sci. USA 112,…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
It was recently shown that certain subsurface hydrological inverse problems -- here framed as determining the composition of an aquifer from pressure readings -- can be solved on a quantum annealer. However, the quantum annealer performance…
Liquid-liquid segmented flows in microchannels have been extensively investigated in the context of nanoparticle synthesis. The enhanced mixing in the slugs results in monodispersed particles. Earlier studies have focused on Organic-Aqueous…
Transmembrane water permeability, which regulates cellular water exchange and is influenced by water channels such as aquaporin-4 (AQP4), has been implicated in glioma progression and may affect tumour infiltration and treatment response.…