Marko Hanževački
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View article: Metallo-coiled Coil Stabilization via Chemical Cross-Linking: Implications for Gd(III)-Based MRI Contrast Agents
Metallo-coiled Coil Stabilization via Chemical Cross-Linking: Implications for Gd(III)-Based MRI Contrast Agents Open
Coiled coils are a versatile class of protein-inspired metal-binding ligands with well-defined sequence-to-structure relationships and high synthetic accessibility, making them promising tunable ligands for applications spanning biomedical…
View article: Mechanistic basis for inhibition of the extended‐spectrum β‐lactamase <scp>GES</scp> ‐1 by enmetazobactam and tazobactam
Mechanistic basis for inhibition of the extended‐spectrum β‐lactamase <span>GES</span> ‐1 by enmetazobactam and tazobactam Open
β‐Lactamase‐catalysed hydrolysis is the primary form of β‐lactam antibiotic resistance in Gram‐negative bacteria. The penicillanic acid sulfone (PAS) enmetazobactam is thought to inhibit extended‐spectrum β‐lactamases (ESBLs) by fragmentat…
View article: All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C–N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC)
All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C–N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC) Open
The anaerobic glycyl radical enzyme choline trimethylamine-lyase (CutC) is produced by multiple bacterial species in the human gut microbiome and catalyzes the conversion of choline to trimethylamine (TMA) and acetaldehyde. CutC has emerge…
View article: Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition
Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition Open
Insulin-regulated aminopeptidase (IRAP) is a zinc-dependent metalloenzyme identified as a novel target for combating diabetes-induced diseases due to its crucial role in glucose metabolism and insulin sensitivity regulation. IRAP's catalyt…
View article: All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C-N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC)
All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C-N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC) Open
The anaerobic glycyl radical enzyme choline trimethylamine-lyase (CutC) is produced by multiple bacterial species in the human gut microbiome and catalyzes the conversion of choline to trimethylamine (TMA) and acetaldehyde. CutC has emerge…
View article: Enzymatic degradation of rubber with latex clearing proteins
Enzymatic degradation of rubber with latex clearing proteins Open
View article: Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors
Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors Open
While relative binding free energy (RBFE) calculations using alchemical methods are routinely carried out for many pharmaceutically relevant protein targets, challenges remain. For example, open-source tools do not support the easy setup a…
View article: Protocols for metallo- and serine-β-lactamase free energy predictions: insights from cross-class inhibitors
Protocols for metallo- and serine-β-lactamase free energy predictions: insights from cross-class inhibitors Open
While relative binding free energy (RBFE) calculations using alchemical methods are routinely carried out for many pharmaceutically relevant protein targets, challenges remain. For example, open-source tools do not support the easy setup a…
View article: QM/MM simulations distinguish insulin-regulated aminopeptidase substrate (oxytocin) and inhibitor (angiotensin IV) and reveal determinants of activity and inhibition
QM/MM simulations distinguish insulin-regulated aminopeptidase substrate (oxytocin) and inhibitor (angiotensin IV) and reveal determinants of activity and inhibition Open
Insulin-regulated aminopeptidase (IRAP) is a zinc-dependent metalloenzyme involved in the regulation of glucose metabolism and insulin sensitivity identified as a novel target for combating diabetes-induced diseases. IRAP’s catalytic domai…
View article: Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30
Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30 Open
Latex clearing proteins (Lcps) catalyze the oxidative cleavage of the C = C bonds in cis -1,4-polyisoprene (natural rubber), producing oligomeric compounds that can be repurposed to other materials. The active catalytic site of Lcps is bur…
View article: Artificial, biomimetic and hybrid enzymes: general discussion
Artificial, biomimetic and hybrid enzymes: general discussion Open
View article: Enzyme evolution, engineering and design: mechanism and dynamics: general discussion
Enzyme evolution, engineering and design: mechanism and dynamics: general discussion Open
View article: The adaptability of the ion-binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF
The adaptability of the ion-binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF Open
View article: Computational investigation of<i>cis</i>-1,4-polyisoprene binding to the latex-clearing protein LcpK30
Computational investigation of<i>cis</i>-1,4-polyisoprene binding to the latex-clearing protein LcpK30 Open
Latex clearing proteins (Lcps) catalyze the oxidative cleavage of the C=C bonds in cis -1,4-polyisoprene (natural rubber), producing oligomeric compounds that can be repurposed to other materials. The active catalytic site of Lcps is burie…
View article: The adaptability of the ion binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF
The adaptability of the ion binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF Open
The periplasmic chaperone SilF has been identified as part of an Ag(I) detoxification system in Gram negative bacteria. Sil proteins also bind Cu(I), but with reported weaker affinity, therefore leading to the designation of a specific det…
View article: Supplementary files for publication: Computational investigation of <em>cis</em>-1,4-polyisoprene binding to the latex clearing protein LcpK30
Supplementary files for publication: Computational investigation of <em>cis</em>-1,4-polyisoprene binding to the latex clearing protein LcpK30 Open
Input and output information from the computational analysis, including Caver and fpocket setups; GOLD docking protocols; additional analysis from MD simulations and full MD inputs; and details on protein-ligand docking results
View article: Supplementary files for publication: Computational investigation of <em>cis</em>-1,4-polyisoprene binding to the latex clearing protein LcpK30
Supplementary files for publication: Computational investigation of <em>cis</em>-1,4-polyisoprene binding to the latex clearing protein LcpK30 Open
Input and output information from the computational analysis, including Caver and fpocket setups; GOLD docking protocols; additional analysis from MD simulations and full MD inputs; and details on protein-ligand docking results
View article: Activation of Glycyl Radical Enzymes─Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme
Activation of Glycyl Radical Enzymes─Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme Open
Pyruvate formate-lyase (PFL) is a glycyl radical enzyme (GRE) playing a pivotal role in the metabolism of strict and facultative anaerobes. Its activation is carried out by a PFL-activating enzyme, a member of the radical S-adenosylmethion…
View article: Dynamisch kovalente Selbstassemblierung von Chlorid- und Ionenpaar-templierten Kryptaten
Dynamisch kovalente Selbstassemblierung von Chlorid- und Ionenpaar-templierten Kryptaten Open
Während supramolekulare Wirte mit der Fähigkeit zum Binden und Transportieren von Anionen und Ionenpaaren heutzutage weit verbreitet sind, sind selbstassemblierte Architekturen immer noch selten, obwohl sie einen inhärenten Mechanismus für…
View article: Dynamic Covalent Self-Assembly of Chloride- and Ion-Pair- Templated Cryptates
Dynamic Covalent Self-Assembly of Chloride- and Ion-Pair- Templated Cryptates Open
While supramolecular hosts capable of binding and transporting anions and ion pairs are now widely available, self-assembled architectures are still rare, even though they offer an inherent mechanism for the release of the guest ion(s). In…
View article: Dynamisch kovalente Selbstassemblierung von Chlorid‐ und Ionenpaar‐templierten Kryptaten
Dynamisch kovalente Selbstassemblierung von Chlorid‐ und Ionenpaar‐templierten Kryptaten Open
Während supramolekulare Wirte mit der Fähigkeit zum Binden und Transportieren von Anionen und Ionenpaaren heutzutage weit verbreitet sind, sind selbstassemblierte Architekturen immer noch selten, obwohl sie einen inhärenten Mechanismus für…
View article: Dynamic Covalent Self‐Assembly of Chloride‐ and Ion‐Pair‐Templated Cryptates
Dynamic Covalent Self‐Assembly of Chloride‐ and Ion‐Pair‐Templated Cryptates Open
While supramolecular hosts capable of binding and transporting anions and ion pairs are now widely available, self‐assembled architectures are still rare, even though they offer an inherent mechanism for the release of the guest ion(s). In…
View article: Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme
Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme Open
Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof…
View article: Supporting MD material for manuscript "Dynamic Covalent Self-Assembly of Chloride- and Ion Pair-Templated Cryptates"
Supporting MD material for manuscript "Dynamic Covalent Self-Assembly of Chloride- and Ion Pair-Templated Cryptates" Open
Supporting MD material for manuscrit "Dynamic Covalent Self-Assembly of Chloride- and Ion Pair-Templated Cryptates" by Selina Hollstein, Oleksandr Shyshov, Marko Hanževački, Jie Zhao, Tamara Rudolf, Christof M. Jäger and Max von DeliusFile…
View article: Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme
Supporting data for publication: The Activation of Glycyl Radical Enzymes – Multiscale Modelling Insights into Catalysis and Radical Control in Pyruvate Formate-Lyase Activating Enzyme Open
Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof…
View article: Engineering improved ethylene production: Leveraging systems biology and adaptive laboratory evolution
Engineering improved ethylene production: Leveraging systems biology and adaptive laboratory evolution Open
View article: Supporting data for publication: The Control Mechanisms of Activation and Glycyl Radical For-mation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme
Supporting data for publication: The Control Mechanisms of Activation and Glycyl Radical For-mation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme Open
Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof…
View article: DFT optimized geometries
DFT optimized geometries Open
XYZ coordinates of Metoclopramide (neutral and cation) and its intermediates and photoproducts.
View article: Supporting data: The Control Mechanisms of Activation and Glycyl Radical For-mation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme
Supporting data: The Control Mechanisms of Activation and Glycyl Radical For-mation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme Open
Supporting data for the publication "The Control Mechanisms of Activation and Glycyl Radical Formation in Glycyl Radical Enzymes as Catalysed by the Pyruvate Formate-Lyase Activating Enzyme" by Marko Hanzevacki, Anna K. Croft, and Christof…
View article: Solvophobically Driven Complexation of Adamantyl Mannoside with β‐Cyclodextrin in Water and Structured Organic Solvents
Solvophobically Driven Complexation of Adamantyl Mannoside with β‐Cyclodextrin in Water and Structured Organic Solvents Open
Invited for the cover of this issue is Josip Požar with collaborators from the University of Zagreb. The image depicts the differences in high‐ and low‐temperature water effect on the complexation thermodynamics of adamantyl mannoside with…