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Specificity and tunability of efflux pumps: A new role for the proton gradient?
PLoS Comput Biol
January 2025
Department of Physics, University of Toronto, Toronto, Ontario, Canada.
Efflux pumps that transport antibacterial drugs out of bacterial cells have broad specificity, commonly leading to broad spectrum resistance and limiting treatment strategies for infections. It remains unclear how efflux pumps can maintain this broad spectrum specificity to diverse drug molecules while limiting the efflux of other cytoplasmic content. We have investigated the origins of this broad specificity using theoretical models informed by the experimentally determined structural and kinetic properties of efflux pumps.
View Article and Find Full Text PDFSiO-Mediated Hydrothermal Synthesis of Spiroffite-Type CoTeO.
Inorg Chem
January 2025
Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States.
The hydrothermal synthesis of novel materials typically relies on both knowledge of the redox activities of all cations present in the reaction solution and a small toolset of so-called mineralizers to tune the solution's overall chemical potential. Upon the use of a less conventional mineralizer species, SiO, we show the stabilization of spiroffite-type CoTeO under less forceful hydrothermal conditions than those in previous reports. When synthesized in the presence of both SiO and each respective alkali carbonate as a secondary mineralizer, silicon substitution in place of tellurium in the host structure becomes apparent, and the corresponding disorder introduced gives rise to enhanced low-temperature ferromagnetism.
View Article and Find Full Text PDFExploring van der Waals Cuprate Superconductors Using a Hybrid Microwave Circuit.
Nano Lett
January 2025
Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany.
The advent of two-dimensional van der Waals materials is a frontier of condensed matter physics and quantum devices. However, characterizing such materials remains challenging due to the limitations of bulk material techniques, necessitating the development of specialized methods. Here, we investigate the superconducting properties of BiSrCaCuO flakes by integrating them with a hybrid superconducting microwave resonator.
View Article and Find Full Text PDFRealizing zero-threshold population inversion plasmonic doping.
Nanoscale
January 2025
Key Laboratory of 3D Micro/Nano Fabrication and Characterization of Zhejiang Province, School of Engineering, Westlake University, 18 Shilongshan Road, Hangzhou 310024, Zhejiang Province, China.
Lowering the population inversion threshold is key to leveraging quantum dots (QDs) for nanoscale lasing and laser miniaturization. However, optical realization of population inversion in QDs has an inherent limitation: the number of excited electrons per QD is bound by the absorbed photons. Here we show that one can break this population limit and realize near-zero threshold inversion plasmonic doping.
View Article and Find Full Text PDFRationalizing protein-ligand interactions via the effective fragment potential method and structural data from classical molecular dynamics.
J Chem Phys
January 2025
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
The Effective Fragment Potential (EFP) method, a polarizable quantum mechanics-based force field for describing non-covalent interactions, is utilized to calculate protein-ligand interactions in seven inactive cyclin-dependent kinase 2-ligand complexes, employing structural data from molecular dynamics simulations to assess dynamic and solvent effects. Our results reveal high correlations between experimental binding affinities and EFP interaction energies across all the structural data considered. Using representative structures found by clustering analysis and excluding water molecules yields the highest correlation (R2 of 0.
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