Under iron-deficient conditions Flavodoxin (Fld) replaces Ferredoxin in Anabaena as electron carrier from Photosystem I (PSI) to Ferredoxin-NADP(+) reductase (FNR). Several residues modulate the Fld interaction with FNR and PSI, but no one appears as specifically critical for efficient electron transfer (ET). Fld shows a strong dipole moment, with its negative end directed towards the flavin ring. The role of this dipole moment in the processes of interaction and ET with positively charged surfaces exhibited by PSI and FNR has been analysed by introducing single and multiple charge reversal mutations on the Fld surface. Our data confirm that in this system interactions do not rely on a precise complementary surface of the reacting molecules. In fact, they indicate that the initial orientation driven by the alignment of dipole moment of the Fld molecule with that of the partner contributes to the formation of a bunch of alternative binding modes competent for the efficient ET reaction. Additionally, the fact that Fld uses different interaction surfaces to dock to PSI and to FNR is confirmed.
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http://dx.doi.org/10.1016/j.bbabio.2008.12.006 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, University of Washington, Seattle, Washington 98185, USA.
We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D-H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH3-NH3, H2O-H2O, HF-HF, H2O-NH3, HF-H2O, and HF-NH3, and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Ural Federal University, Ekaterinburg, Russia.
This work is devoted to the study of the static magnetization of immobilized multi-core particles (MCPs) and their ensembles. These objects model aggregates of superparamagnetic nanoparticles that are taken up by biological cells and subsequently used, for example, as magnetoactive agents for cell imaging. In this study, we derive an analytical formula that allows us to predict the static magnetization of MCPs consisting of immobilized granules, in which the magnetic moment rotates freely the Néel mechanism.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Nanjing University, Department of Physics, 22 Hankou Road, 210093, Nanjing, CHINA.
Amino acid crystals have emerged as promising piezoelectric materials for biodegradable and biocompatible sensors; however, their relatively low piezoelectric coefficients constrain practical applications. Here, we introduce a fluoro-substitution strategy to overcome this limitation and enhance the piezoelectric performance of amino acid crystals. Specifically, we substituted hydrogen atoms on the aromatic rings of L-tryptophan, L-phenylalanine, and N-Cbz-L-phenylalanine with fluorine, resulting in significantly elevated piezoelectric coefficients.
View Article and Find Full Text PDFMolecular junctions (MJs) are celebrated nanoelectronic devices for mimicking conventional electronic functions, including rectifiers, sensors, wires, switches, transistors, negative differential resistance, and memory, following an understanding of charge transport mechanisms. However, capacitive nanoscale molecular junctions are rarely seen. The present work describes electrochemically (E-Chem) grown covalently attached molecular thin films of 10, 14.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
Department of Environmental Science and Engineering, Fuzhou University, Minhou, Fujian 350108, China; State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Minhou, Fujian 350108, China. Electronic address:
Covalent triazine frameworks (CTFs) are emerging as promising platform for photocatalysis, yet their highly symmetric structure leads to significant charge recombination. Herein, we employed a facile non-metallic boron (B) modification with precisely controlled doping site to introduce asymmetric local electron distribution in CTFs, achieving a 15-fold activity enhancement for CO-to-CH conversion. Calculations including frontier orbitals, dipole moments and molecular electrostatic potentials firmly demonstrated the formation of localized polarized electron regions in CTF-1 via B doping.
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