Related papers: Pore-level Quantitative Structure-Activity Relatio…
We establish a biophysical model for the dynamics of lipid vesicles exposed to surfactants. The solubilization of the lipid membrane due to the insertion of surfactant molecules induces a reduction of membrane surface area at almost…
Hyperosmolarity is a key contributor to nucleus pulposus cell (NPC) apoptosis during intervertebral disc degeneration (IVDD). Aquaporin 3 (AQP3), a membrane channel protein, regulates cellular osmotic balance by transporting water and…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…
Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…
Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…
Adiabatic quantum-flux-parametron (AQFP) logic is a proven energy-efficient superconductor technology for various applications. To address the scalability challenges, we investigated AQFP shift registers with the AQFP footprint area reduced…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
We present a new method that successfully predicts the glass transition temperature $T_{\! \textrm{g}}$ of polymers based on their monomer structure. The model combines ideas from Group Additive Properties (GAP) and Quantitative Structure…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
Image-based profiling techniques have become increasingly popular over the past decade for their applications in target identification, mechanism-of-action inference, and assay development. These techniques have generated large datasets of…
Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished via the development of descriptors which requires significant…
In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of…
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…
Gas transport across cell membrane is a very important process in biochemistry which is essential for many crucial tasks, including cell respiration pH regulation in the cell. In the late 1990's, the suggestion that gasses are transported…
Viscosity is a key property of cell membranes that controls mobility of embedded proteins and membrane remodeling. Measuring it is challenging because existing approaches involve complex experimental designs and/or models, and the…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
For a wide range of modern soft functional materials the selective transport of sub-nanometer-sized molecules (`penetrants') through a stimuli-responsive polymeric membrane is key to the desired function. In this study, we investigate the…