María Andrea Mroginski
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View article: Propagation of Photoinduced Electric Field Changes Through Phytochrome and their Impact on Conformational Transitions
Propagation of Photoinduced Electric Field Changes Through Phytochrome and their Impact on Conformational Transitions Open
In phytochromes, photoisomerization of the chromophore and subsequent structural relaxations lead to the functionally essential secondary structure transition of the tongue, a phytochrome‐specific protein segment. The coupling mechanism be…
View article: SAAP‐148 Oligomerizes into a Hexamer Forming a Hydrophobic Inner Core
SAAP‐148 Oligomerizes into a Hexamer Forming a Hydrophobic Inner Core Open
Human cathelicidin LL‐37 derivative, the 24‐mer SAAP‐148, is highly effective in vitro in eradicating multidrug‐resistant bacteria without inducing resistance. SAAP‐148 has a high cationic charge (+11) and 46% hydrophobicity, which, once t…
View article: Integrated Study of Fluorescence Enhancement in the Y176H Variant of Cyanobacterial Phytochrome Cph1
Integrated Study of Fluorescence Enhancement in the Y176H Variant of Cyanobacterial Phytochrome Cph1 Open
Phytochromes are red-light-sensitive biliprotein photoreceptors that control a variety of physiological processes in plants, fungi, and bacteria. Lately, greater attention has been paid to these photoreceptors due to their potential as flu…
View article: The [<scp>2Fe</scp>‐<scp>2S</scp>] cluster of mitochondrial outer membrane protein <scp>mitoNEET</scp> has an <scp>O<sub>2</sub></scp>‐regulated nitric oxide access tunnel
The [<span>2Fe</span>‐<span>2S</span>] cluster of mitochondrial outer membrane protein <span>mitoNEET</span> has an <span>O<sub>2</sub></span>‐regulated nitric oxide access tunnel Open
The mitochondrial outer membrane iron–sulphur ([Fe‐S]) protein mitoNEET has been extensively studied as a target of the anti‐inflammatory and type‐2 diabetes drug pioglitazone and as a protein affecting mitochondrial respiratory rate. Desp…
View article: Hydrogen Bonding and Noncovalent Electric Field Effects in the Photoconversion of a Phytochrome
Hydrogen Bonding and Noncovalent Electric Field Effects in the Photoconversion of a Phytochrome Open
A profound understanding of protein structure and mechanism requires dedicated experimental and theoretical tools to elucidate electrostatic and hydrogen bonding interactions in proteins. In this work, we employed an approach to disentangl…
View article: ATP-Triggered Fe(CN) <sub>2</sub> CO Synthon Transfer from the Maturase HypCD to the Active Site of Apo-[NiFe]-Hydrogenase
ATP-Triggered Fe(CN) <sub>2</sub> CO Synthon Transfer from the Maturase HypCD to the Active Site of Apo-[NiFe]-Hydrogenase Open
[NiFe]-hydrogenases catalyze the reversible activation of H2 using a unique NiFe(CN)2CO metal site, which is assembled by a sophisticated multiprotein machinery. The [4Fe-4S] cluster-containing HypCD complex, which po…
View article: Side-chain-induced changes in aminated chitosan: Insights from molecular dynamics simulations
Side-chain-induced changes in aminated chitosan: Insights from molecular dynamics simulations Open
Chitosan is a functional polymer with diverse applications in biomedicine, agriculture, water treatment, and beyond. Via derivatization of pristine chitosan, its functionality can be tailored to desired applications, e.g. immobilization of…
View article: Coupling of the Catalytic Reactions of Formate Dehydrogenase and Hydrogenase in Solution: Insights from in situ IR Spectroscopy and Computations
Coupling of the Catalytic Reactions of Formate Dehydrogenase and Hydrogenase in Solution: Insights from in situ IR Spectroscopy and Computations Open
Sophisticated enzymatic systems have evolved in nature to efficiently couple distinct biochemical reactions in form of cascades. As such, they serve as reference models to understand the indirect interactions of catalytic centers. Herein, …
View article: Coordinated water as hydrogen-bond acceptor – a joint CSD and DFT perspective
Coordinated water as hydrogen-bond acceptor – a joint CSD and DFT perspective Open
Hydrogen bond is arguably the most famous type of noncovalent interactions. The prototypical system for studying hydrogen bonds is water dimer, and the strongest hydrogen bond between two water molecules has interaction energy of -5.0 kcal…
View article: A Strep‐Tag Imprinted Polymer Platform for Heterogenous Bio(electro)catalysis
A Strep‐Tag Imprinted Polymer Platform for Heterogenous Bio(electro)catalysis Open
Molecularly imprinted polymers (MIPs) are artificial receptors equipped with selective recognition sites for target molecules. One of the most promising strategies for protein MIPs relies on the exploitation of short surface‐exposed protei…
View article: Eine Strep‐Tag‐geprägte Polymer‐Plattform für die heterogene Bio(elektro)katalyse
Eine Strep‐Tag‐geprägte Polymer‐Plattform für die heterogene Bio(elektro)katalyse Open
Molekular geprägte Polymere (MIPs) sind künstliche Rezeptoren mit selektiven Erkennungsstellen für Zielmoleküle. Eine der vielversprechendsten Strategien für Protein‐MIPs beruht auf der Nutzung kurzer, oberflächenexponierter Proteinfragmen…
View article: ATP-triggered Fe(CN)2CO synthon transfer from the maturase HypCD to the active site of apo-[NiFe]-hydrogenase
ATP-triggered Fe(CN)2CO synthon transfer from the maturase HypCD to the active site of apo-[NiFe]-hydrogenase Open
[NiFe]-hydrogenases catalyze the reversible activation of H2 using a unique NiFe(CN)2CO metal site, which is assembled by a sophisticated multi-protein machinery. The [4Fe–4S]-cluster-containing HypCD complex, which possesses an ATPase act…
View article: Cation Dependence of Enniatin B/Membrane‐Interactions Assessed Using Surface‐Enhanced Infrared Absorption (SEIRA) Spectroscopy
Cation Dependence of Enniatin B/Membrane‐Interactions Assessed Using Surface‐Enhanced Infrared Absorption (SEIRA) Spectroscopy Open
Enniatins are mycotoxins with well‐known antibacterial, antifungal, antihelmintic and antiviral activity, which have recently come to attention as potential mitochondriotoxic anticancer agents. The cytotoxicity of enniatins is traced back …
View article: Computationally Designed Epitope-Mediated Imprinted Polymers versus Conventional Epitope Imprints for the Detection of Human Adenovirus in Water and Human Serum Samples
Computationally Designed Epitope-Mediated Imprinted Polymers versus Conventional Epitope Imprints for the Detection of Human Adenovirus in Water and Human Serum Samples Open
Detection of pathogenic viruses for point-of-care applications has attracted great attention since the COVID-19 pandemic. Current virus diagnostic tools are laborious and expensive, while requiring medically trained staff. Although user-fr…
View article: Cation dependence of enniatin B/membrane-interactions assessed using surface-enhanced infrared absorption spectroscopy
Cation dependence of enniatin B/membrane-interactions assessed using surface-enhanced infrared absorption spectroscopy Open
Enniatins are mycotoxins with well-known antibacterial, antifungal, antihelmintic and antiviral activity, which have recently come to attention as potential mitochondriotoxic anticancer agents. The cytotoxicity of enniatins is traced back …
View article: Extended conformations of bifurcating electron transfer flavoprotein constitute up to half the population, possibly mediating conformational change
Extended conformations of bifurcating electron transfer flavoprotein constitute up to half the population, possibly mediating conformational change Open
Small-angle neutron scattering shows that electron transfer flavoprotein in solution populates extended conformations that are distinct from crystal structures. Extended conformations could mediate conformation changes that gate electron t…
View article: Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells
Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells Open
New variants of SARS-CoV-2 that can escape immune response continue to emerge. Consequently, there is an urgent demand to design small molecule therapeutics inhibiting viral entry to host cells to reduce infectivity rate. Despite numerous …
View article: Noncovalent interactions that tune the reactivities of the flavins in bifurcating electron transferring flavoprotein
Noncovalent interactions that tune the reactivities of the flavins in bifurcating electron transferring flavoprotein Open
View article: Ultrafast protein response in the Pfr state of Cph1 phytochrome
Ultrafast protein response in the Pfr state of Cph1 phytochrome Open
View article: Conformational and mechanical stability of the isolated large subunit of membrane-bound [NiFe]-hydrogenase from Cupriavidus necator
Conformational and mechanical stability of the isolated large subunit of membrane-bound [NiFe]-hydrogenase from Cupriavidus necator Open
Comprising at least a bipartite architecture, the large subunit of [NiFe]-hydrogenase harbors the catalytic nickel–iron site while the small subunit houses an array of electron-transferring Fe-S clusters. Recently, some [NiFe]-hydrogenase …
View article: Abstract 1942: Interactions that shape the complementary reactivities of flavins in bifurcating electron transferring flavoproteins
Abstract 1942: Interactions that shape the complementary reactivities of flavins in bifurcating electron transferring flavoproteins Open
View article: Radical-SAM dependent nucleotide dehydratase (SAND), rectification of the names of an ancient iron-sulfur enzyme using NC-IUBMB recommendations
Radical-SAM dependent nucleotide dehydratase (SAND), rectification of the names of an ancient iron-sulfur enzyme using NC-IUBMB recommendations Open
We highlight the importance of introducing systemic names for enzymes using EC classification and the ever-growing problem of protein names. Here, we tackle one specific case of iron-sulfur ([FeS]) enzymes. We show that the language used t…
View article: Structural and electronic properties of the active site of [ZnFe] SulE
Structural and electronic properties of the active site of [ZnFe] SulE Open
The function of the recently isolated sulerythrin (SulE) has been investigated using a combination of structural and electronic analyses based on quantum mechanical calculations. In the SulE structure of Fushinobu et al. (2003) , isolated …
View article: Halogenation of tyrosine perturbs large-scale protein self-organization
Halogenation of tyrosine perturbs large-scale protein self-organization Open
View article: Corrigendum: Hidden in Plain Sight: Natural Products of Commensal Microbiota as an Environmental Selection Pressure for the Rise of New Variants of SARS‐CoV‐2
Corrigendum: Hidden in Plain Sight: Natural Products of Commensal Microbiota as an Environmental Selection Pressure for the Rise of New Variants of SARS‐CoV‐2 Open
The dissociation constants in Table S1 were mis-calculated as a result a typographical error when writing the formula in the Excel spreadsheet.The correct values are shown in table below.Two corrections to the corresponding main text have …
View article: Infrared Spectroscopy Elucidates the Inhibitor Binding Sites in a Metal‐Dependent Formate Dehydrogenase
Infrared Spectroscopy Elucidates the Inhibitor Binding Sites in a Metal‐Dependent Formate Dehydrogenase Open
Biological carbon dioxide (CO 2 ) reduction is an important step by which organisms form valuable energy‐richer molecules required for further metabolic processes. The Mo‐dependent formate dehydrogenase (FDH) from Rhodobacter capsulatus ca…
View article: Ultrafast proton-coupled isomerization in the phototransformation of phytochrome
Ultrafast proton-coupled isomerization in the phototransformation of phytochrome Open
The biological function of phytochromes is triggered by an ultrafast photoisomerization of the tetrapyrrole chromophore biliverdin between two rings denoted C and D . The mechanism by which this process induces extended structural changes …
View article: Halogenation of Tyrosine perturbs large-scale protein self-organization
Halogenation of Tyrosine perturbs large-scale protein self-organization Open
Data share-Halogenation of Tyrosine perturbs large-scale protein self-organization
View article: Photoinduced reaction mechanisms in prototypical and bathy phytochromes
Photoinduced reaction mechanisms in prototypical and bathy phytochromes Open
Resonance Raman and IR spectroscopies reveal a common mechanistic pattern of prototypical and bathy phytochrome including chromophore isomerization, proton transfer, and protein structural changes.
View article: Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level
Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level Open
A bacterial phytochrome reversibly interconverts between a parallel and antiparallel dimeric arrangement during photoconversion.