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Cytochromes are small water-soluble proteins that catalyze electron transfer in metabolism and energy conversion processes. cytochrome presents a curious case in displaying fluxionality of its heme axial methionine ligand; this behavior is altered by single point mutation of the Q64 residue to N64 or V64, which fixes the ligand in a single configuration. The reorganization energy () of these cytochrome variants is experimentally determined using a combination of rotating disc electrochemistry, chronoamperometry and cyclic voltammetry. The differences between the determined from these complementary techniques helps to deconvolute the contribution of the active site and its immediate environment to the overall ( ). The experimentally determined values in conjunction with DFT calculations indicate that the differences in among the protein variants are mainly due to the differences in contributions from the protein environment and not just inner-sphere . DFT calculations indicate that the position of residue 64, responsible for the orientation of the axial methionine, determines the geometric relaxation of the redox active molecular orbital (RAMO). The orientation of the RAMO with respect to the heme is key to determining electron transfer coupling ( ) which results in higher ET rates in the wild-type protein relative to the Q64V mutant despite a 150 mV higher in the former.
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http://dx.doi.org/10.1039/d1sc02865k | DOI Listing |
J Am Chem Soc
December 2024
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
Direct air capture (DAC) technologies are limited by the poor understanding of the dynamic role of interfaces in modulating the chemisorption of CO from air into solutions. While the reactivity of aqueous amine-based solvents in the bulk environment is strongly inhibited by nonequilibrium solvent effects, promoting DAC at interfaces posits a possibility to reduce the coupling with the solvent and significantly accelerate DAC. Building on an experimentally proven concept to bring an anionic glycine absorbent to the interface through ion-pairing interactions with a positively charged surfactant, we establish the fundamental time scales for key elementary steps involved in DAC with rate theory and enhanced-sampling molecular dynamics simulations.
View Article and Find Full Text PDFMicrobiome
December 2024
Simon F. S. Li Marine Science Laboratory, School of Life Sciences and State Key Laboratory of Agrobiotechnology, The Chinese University of Hong Kong, Shatin, Hong Kong SAR, China.
Background: Tibetan Plateau is credited as the "Third Pole" after the Arctic and the Antarctic, and lakes there represent a pristine habitat ideal for studying microbial processes under climate change.
Results: Here, we collected 169 samples from 54 lakes including those from the central Tibetan region that was underrepresented previously, grouped them to freshwater, brackish, and saline lakes, and generated a genome atlas of the Tibetan Plateau Lake Microbiome. This genomic atlas comprises 8271 metagenome-assembled genomes featured by having significant phylogenetic and functional novelty.
J Chem Theory Comput
December 2024
Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France.
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially when the excitation involves a significant degree of charge reorganization. The direct reaction field (DRF) approach, which has seen a recent revival of interest, provides a powerful framework for describing these interactions in quantum mechanics/molecular mechanics (QM/MM) models of systems, where a small subsystem of interest is described using quantum chemical methods and the remainder is treated with a simple MM force field.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
College of Materials Science & Engineering, Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing University of Technology, Beijing 100124, China.
Electrochemical carbon dioxide reduction reaction (ECORR) to produce high value-added products is a promising and effective strategy for closing the artificial carbon cycle and achieving sustainable development of resource. However, catalyst structural reorganization and agglomeration caused by the reduction process will reduce the catalytic performance. In this study, a carbon nitrogen shell with cupper-doped (CNCu shell) catalyst was prepared using silicon dioxide (SiO) as a template.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
December 2024
Institut für Physik & Center for the Science of Materials Berlin (CSMB), Humboldt-Universität zu Berlin, Berlin 12489, Germany.
Isomerism of molecular structures is often encountered in the field of organic semiconductors, but little is known about how it can impact electronic and charge transport properties in thin films. This study reveals the molecular orientation, electronic structure, and intermolecular interactions of two isomeric thienoacenes (DN4T and isoDN4T) in thin films, in relation to their charge transport properties. Utilizing scanning tunneling microscopy (STM), angle-resolved photoemission spectroscopy (ARUPS), and near-edge X-ray absorption fine structure measurements (NEXAFS), we systematically analyze the behavior of these isomers from submonolayer to multilayer coverage on highly ordered pyrolytic graphite (HOPG) as substrates.
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