Gramicidin A, gA is a natural protein channel with a well-established, simple structure, and function: cations and water are transported together along the channel. Importantly, the dipolar orientation of water molecules within the pore can influence the ionic translocation. The need for simple artificial systems biomimicking the gA functions has been desired and they were until last decade unknown. Several interesting papers highlighted in this minireview have been published and supramolecular systems described here can be considered as primitive gA mimics. The dynamics of ions/water and protons confined within gA channels is difficult to structurally analyze and simpler artificial systems designed at the atomic level would have a crucial relevance for understanding such translocation scenarios at the molecular level. The directional ordering of confined water-wires or ions, as observed inside primitive gA channels is reminiscent with specific interactions between water and the natural gA. This dipolar orientation may induce specific dielectric properties which most probably influence the biological recognition at bio-interfaces or translocation of charge species along artificial channel pathways.
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http://dx.doi.org/10.3389/fchem.2019.00611 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
We outline two general theoretical techniques to simulate polariton quantum dynamics and optical spectra under the collective coupling regimes described by a Holstein-Tavis-Cummings (HTC) model Hamiltonian. The first one takes advantage of sparsity of the HTC Hamiltonian, which allows one to reduce the cost of acting polariton Hamiltonian onto a state vector to the linear order of the number of states, instead of the quadratic order. The second one is applying the well-known Chebyshev series expansion approach for quantum dynamics propagation and to simulate the polariton dynamics in the HTC system; this approach allows us to use a much larger time step for propagation and only requires a few recursive operations of the polariton Hamiltonian acting on state vectors.
View Article and Find Full Text PDFMagn Reson Chem
December 2024
Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Göttingen, Germany.
We investigate cross-correlation between B quadrupole and B-F dipole-dipole coupling in two BODIPY compounds and one bis(benzoxazol)methanide in partially oriented polystyrene (PS) samples. Especially for the bis(benzoxazol)methanide, the transitions for which the two interactions interfere con- or destructively clearly show distinct linewidths.
View Article and Find Full Text PDFHeliyon
November 2024
Laboratory of Research on Advanced Materials and Nonlinear Sciences, Department of Physics, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon.
In the present work, we focus on the longitudinal model of microtubules (MTs) proposed by Satarić et al. (1993) [12], and that considers MT cells to have ferroelectric properties (behaviors) due to dipolar oscillations of dimers within MTs, i.e.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Solid State and Structural Chemistry Unit, Indian Institute of Science, C V Raman Road, Bengaluru, Karnataka 560012, India.
The dielectric function of a dipolar liquid exhibits a strong wavenumber dependence in the bulk homogeneous state. Such a behavior seems to suggest the possibility of a strong system size dependence of the dielectric constant (DC) of a nanoconfined liquid, although details have been revealed only recently. The dielectric properties of nanoconfined water, indeed, show a marked sensitivity not only to the size and shape (dielectric boundaries) of confinement but also to the nature of surface-water interactions.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, Ohio State University, Columbus, Ohio 43210, USA.
The open-source Python package, MRSimulator, is presented as a simple-to-use, fast, versatile, and extendable package capable of simulating one- and higher-dimensional Nuclear Magnetic Resonance (NMR) spectra under static, magic-angle, and variable-angle conditions. High benchmarks in spectral simulations are achieved by assuming that there are no degeneracies in the energy eigenstates, i.e.
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