The separation of ions of similar charge is a crucial challenge in many applications, from water treatment to precious metal recovery. Membranes with cross-linked zwitterionic amphiphilic copolymer (ZAC-X) selective layers, which feature self-assembled, zwitterion-lined nanodomains for permeation, offer unique permselectivity between monovalent anions (e.g., Cl/F). This has motivated studies on the mechanisms of transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the ZI ligands on anion diffusivities, partitioning, and permeabilities. Our model compares systems with contrasting ZI organization: surface-cation-anion (S-ZI-ZI, Motif A) and surface-anion-cation (S-ZI-ZI, Motif B). Our results reveal that Motif A exhibits less pronounced ion pairing due to a spatial separation in the radial profiles of cations and anions. Motif B demonstrates prominent ion pairing for smaller anions owing to their overlap with cation distributions. Further, our potential of mean force profiles reveals that anion partitioning increases with anion size in both ligand motifs, whereas Motif B exhibits significantly higher partitioning selectivity toward larger anions compared to Motif A. Our results for ion diffusivities show that the self-diffusivities of both anions and cations are lower for Motif B compared to Motif A. Such trends in anion partitioning and diffusivities can be explained by differences in the interactions and steric hindrance experienced by the anionic species in Motifs A and B. Finally, our results for anion permselectivity, obtained by combining partitioning and diffusivity, indicate that partitioning trends dominate over diffusivity trends. Consequently, anion permeability increases with anion size, and ligand Motif B yields much higher permselectivity toward larger anions compared to ligand Motif A.
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Mol Microbiol
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Laboratório de Biologia Molecular de Patógenos (LBMP), Departamento de Microbiologia, Imunologia e Parasitologia, Universidade Federal de São Paulo (Unifesp), São Paulo, Brazil.
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Research Institute of Big Data Science and Industry, Shanxi University, Taiyuan, Shanxi, 030006, China.
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January 2025
Department of Biology, La Sierra University, Riverside, CA, USA.
Background: Messenger RNA 3' untranslated regions (3'UTRs) control many aspects of gene expression and determine where the transcript will terminate. The polyadenylation signal (PAS) AAUAAA (AATAAA in DNA) is a key regulator of transcript termination and this hexamer, or a similar sequence, is very frequently found within 30 bp of 3'UTR ends. Short interspersed element (SINE) retrotransposons are found throughout genomes in high copy numbers.
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January 2025
Center for Bioinformatics, State Key Laboratory of Protein and Plant Gene Research, School of Life Sciences, Peking University, Beijing 100871, PR China. Electronic address:
The spatiotemporal-specific gene expression is regulated by cell-type-specific regulatory elements. Here we selected the H3K4me1-associated DNA sequences as candidate enhancers in two different human cell lines and performed ChIP-STARR-seq to quantify the cell-type-specific enhancer activities with high-resolution. We investigated how the activity landscape of enhancer repository would change when transferred from native cells (cis activity) to another cell lines (trans activity).
View Article and Find Full Text PDFBiophys Rep (N Y)
January 2025
Department of Chemistry and Biochemistry, University of California Merced, Merced, 95343; Department of Chemistry, Syracuse University, Syracuse, 13244.
Transcription factor proteins bind to specific DNA promoter sequences and initiate gene transcription. These proteins often contain intrinsically disordered activation domains (ADs) that regulate their transcriptional activity. Like other disordered protein regions, ADs do not have a fixed three-dimensional structure and instead exist in an ensemble of conformations.
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