Emerging diversity in lipid–protein interactions
Membrane lipids interact with proteins in a variety of ways, ranging from providing a stable
membrane environment for proteins to being embedded in to detailed roles in complicated …
membrane environment for proteins to being embedded in to detailed roles in complicated …
Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels
The seeming contradiction that K+ channels conduct K+ ions at maximal throughput rates
while not permeating slightly smaller Na+ ions has perplexed scientists for decades …
while not permeating slightly smaller Na+ ions has perplexed scientists for decades …
Ion-Selective Transport Promotion Enabled by Angstrom-Scale Nanochannels in Dendrimer-Assembled Polyamide Nanofilm for Efficient Electrodialysis
B Wu, N Gan, Y Lin, Y Zhang, J Zhang, Y Qiu… - Nano Letters, 2024 - ACS Publications
The ion permeability and selectivity of membranes are crucial in nanofluidic behavior,
impacting industries ranging from traditional to advanced manufacturing. Herein, we …
impacting industries ranging from traditional to advanced manufacturing. Herein, we …
Many-body effect determines the selectivity for Ca2+ and Mg2+ in proteins
Calcium ion is a versatile messenger in many cell-signaling processes. To achieve their
functions, calcium-binding proteins selectively bind Ca2+ against a background of …
functions, calcium-binding proteins selectively bind Ca2+ against a background of …
An Amino Acid-Enabled Separator for Effective Stabilization of Li Anodes
Fundamentally suppressing Li dendrite growth is known to be critical for realizing the
potential high energy density for Li-metal batteries (LMBs). Inspired by the ionic transport …
potential high energy density for Li-metal batteries (LMBs). Inspired by the ionic transport …
Polarization effects in water-mediated selective cation transport across a narrow transmembrane channel
Despite the progress in modeling complex molecular systems of ever-increasing complexity,
a quantitatively accurate computational treatment of ion permeation through narrow …
a quantitatively accurate computational treatment of ion permeation through narrow …
Ion dynamics and selectivity of Nav channels from molecular dynamics simulation
The voltage-gated sodium (Na v) channels are crucial in initiating and propagating action
potentials in excitable cells. In this work, with atomistic molecular simulations employing …
potentials in excitable cells. In this work, with atomistic molecular simulations employing …
Identification of multiple substrate binding sites in SLC4 transporters in the outward-facing conformation: Insights into the transport mechanism
Solute carrier family 4 (SLC4) transporters mediate the transmembrane transport of HCO 3−,
CO 3 2−, and Cl− necessary for pH regulation, transepithelial H+/base transport, and ion …
CO 3 2−, and Cl− necessary for pH regulation, transepithelial H+/base transport, and ion …
High-throughput molecular simulations reveal the origin of ion free energy barriers in graphene oxide membranes
Graphene oxide (GO) membranes are highly touted as materials for contemporary
separation challenges including desalination, yet understanding of the interplay between …
separation challenges including desalination, yet understanding of the interplay between …