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View article: Boosting Reversible Photocontrol of a Photoxenase by an Engineered Conformational Shift
Boosting Reversible Photocontrol of a Photoxenase by an Engineered Conformational Shift Open
Our study successfully explores strategies to effectively improve the photocontrol efficiency of light‐sensitive enzymes, dubbed photoxenases, with photoswitchable unnatural amino acids (UAAs). The engineering of photoxenases is a versatil…
View article: Boosting Reversible Photocontrol of a Photoxenase by an Engineered Conformational Shift
Boosting Reversible Photocontrol of a Photoxenase by an Engineered Conformational Shift Open
Our study successfully explores strategies to effectively improve the photocontrol efficiency of light‐sensitive enzymes, dubbed photoxenases, with photoswitchable unnatural amino acids (UAAs). The engineering of photoxenases is a versatil…
View article: Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors: <i>in vivo</i> efficacy in a murine model of chemotherapy-induced neuropathic pain
Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors: <i>in vivo</i> efficacy in a murine model of chemotherapy-induced neuropathic pain Open
The soluble epoxide hydrolase (sEH) has recently emerged as a promising target for the treatment of several pain-related conditions. Herein, we report the design and synthesis of a peripherally restricted sEH inhibitor with high potency an…
View article: Emergence of a Distinctive Nucleophile Activation Mechanism in an Enantiocomplementary SNArase
Emergence of a Distinctive Nucleophile Activation Mechanism in an Enantiocomplementary SNArase Open
Nucleophilic aromatic substitutions (SNAr) are among the most widely used transformations in the pharmaceutical and agrochemical industries, however examples of selective catalytic processes are scarce. To address this limitation, our lab …
View article: Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release Open
View article: Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis
Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis Open
Machine learning (ML) is rapidly turning into a key technology for biocatalysis. By learning patterns in amino acid sequences, protein structures, and functional data, ML models can help navigate complex fitness landscapes, uncover new enz…
View article: Boosting reversible photocontrol of a photoxenase by an engineered conformational shift
Boosting reversible photocontrol of a photoxenase by an engineered conformational shift Open
Our study successfully explores strategies to effectively improve the photocontrol efficiency of light-sensitive enzymes, dubbed photoxenases, with photoswitchable unnatural amino acids (UAAs). The engineering of photoxenases is a versatil…
View article: Computational Exploration of Xe Dimers Inside Fullerene Cages
Computational Exploration of Xe Dimers Inside Fullerene Cages Open
A systematic analysis for the determination of the optimum fullerene cage for encapsulation of xenon dimers was carried out using density functional theory and activation strain analysis. Our calculations indicate that tubular-like fullere…
View article: Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering
Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering Open
Photoswitchable unnatural amino acids (psUAAs) play a crucial role in the engineering of light‐sensitivity in enzymes, which holds significant promise for diverse applications such as biotherapy and biocatalysis. Besides near‐quantitative …
View article: Erweiterung des Repertoires an lichtschaltbaren unnatürlichen Aminosäuren für das Enzym‐Engineering
Erweiterung des Repertoires an lichtschaltbaren unnatürlichen Aminosäuren für das Enzym‐Engineering Open
Zusammenfassung Lichtschaltbare unnatürliche Aminosäuren (lsUAs) spielen eine entscheidende Rolle bei der Entwicklung von lichtsensitiven Enzymen, was erhebliches Potenzial für vielfältige Anwendungen wie Biotherapie und Biokatalyse birgt.…
View article: Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production
Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production Open
The selective chemical dehydration leading to CC double bond formation is a challenging reaction that harbors great potential for industrial applications. The cofactor independent bifunctional linalool dehydratase isomerase (LinD) from Cas…
View article: Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from <i>Escherichia coli</i>
Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from <i>Escherichia coli</i> Open
Photoswitchable unnatural amino acids are valuable engineering tools in biotechnology, particularly for the reversible control of enzymes with light. Here, we explore some basic principles of this protein engineering technique to simplify …
View article: Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering
Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering Open
Photoswitchable unnatural amino acids (psUAAs) play a crucial role in the engineering of light-sensitivity in enzymes, which holds significant promise for diverse applications such as biotherapy and biocatalysis. Besides near-quantitative …
View article: Single-Molecule Kinetic Exploration of Functional Substates in an Evolving Phosphotriesterase
Single-Molecule Kinetic Exploration of Functional Substates in an Evolving Phosphotriesterase Open
Enzymes achieve catalysis by dynamically sampling diverse conformational states. Beyond this plasticity, individual enzyme molecules occupy metastable substates, forming an ensemble of functional substates within a population. Since shifts…
View article: Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design
Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design Open
The impact of distal mutations on enzyme design is analogous to the allosteric regulation effect observed in effector binding or substrate transport within heterocomplexes. Building on this analogy, we employed molecular dynamics simulatio…
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
International audience
View article: A naturally occurring standalone <scp>TrpB</scp> enzyme provides insights into allosteric communication within tryptophan synthase
A naturally occurring standalone <span>TrpB</span> enzyme provides insights into allosteric communication within tryptophan synthase Open
Allosteric regulation of catalytic activity is a widespread property of multi‐enzyme complexes. The tryptophan synthase is a prototypical allosteric enzyme where the constituting α (TrpA) and β (TrpB) subunits mutually activate each other …
View article: Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity
Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity Open
Halohydrin dehalogenases (HHDHs) are powerful enzymes for the asymmetric diversification of oxyfunctionalized synthons. They feature two characteristic sequence motifs that distinguish them from homologous short-chain dehydrogenases and re…
View article: Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release Open
The role of amino-acid residues distant from an enzyme’s active site in facilitating the complete catalytic cycle—including substrate binding, chemical transformation, and product release— remains poorly understood. Here, we investigate ho…
View article: Fatty acid synthase (FASN) inhibition cooperates with BH3 mimetic drugs to overcome resistance to mitochondrial apoptosis in pancreatic cancer
Fatty acid synthase (FASN) inhibition cooperates with BH3 mimetic drugs to overcome resistance to mitochondrial apoptosis in pancreatic cancer Open
View article: Divergent Oxidation Reactions of <i>E</i>‐ and <i>Z</i>‐Allylic Primary Alcohols by an Unspecific Peroxygenase
Divergent Oxidation Reactions of <i>E</i>‐ and <i>Z</i>‐Allylic Primary Alcohols by an Unspecific Peroxygenase Open
Unspecific peroxygenases (UPOs) catalyze the selective oxygenation of organic substrates using only hydrogen peroxide as the external oxidant. The PaDa−I variant of the UPO from Agrocybe aegerita catalyses the oxidation of Z ‐ and E ‐allyl…
View article: Divergent Oxidation Reactions of <i>E</i>‐ and <i>Z</i>‐Allylic Primary Alcohols by an Unspecific Peroxygenase
Divergent Oxidation Reactions of <i>E</i>‐ and <i>Z</i>‐Allylic Primary Alcohols by an Unspecific Peroxygenase Open
Unspecific peroxygenases (UPOs) catalyze the selective oxygenation of organic substrates using only hydrogen peroxide as the external oxidant. The PaDa−I variant of the UPO from Agrocybe aegerita catalyses the oxidation of Z ‐ and E ‐allyl…
View article: Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility
Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility Open
The base‐promoted Kemp elimination reaction has been used as a model system for enzyme design. Among the multiple computationally designed and evolved Kemp eliminases generated along the years, the HG3‐to‐HG3.17 evolutionary trajectory is …
View article: Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit
Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit Open
The α-subunit (TrpA) of the allosterically regulated bifunctional tryptophan synthase αββα enzyme catalyzes the retro-aldol cleavage of indole-glycerol phosphate (IGP) to d-glyceraldehyde 3-phosphate (G3P) and indole. The activity of the e…
View article: Front Cover: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> (Chem. Eur. J. 58/2024)
Front Cover: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> (Chem. Eur. J. 58/2024) Open
View article: A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening
A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening Open
Halohydrin dehalogenase HheG and its homologues are remarkable enzymes for the efficient ring opening of sterically demanding internal epoxides using a variety of nucleophiles. The enantioselectivity of the respective wild-type enzymes, ho…
View article: A dynamic loop in halohydrin dehalogenase HheG regulates activity and enantioselectivity in epoxide ring opening
A dynamic loop in halohydrin dehalogenase HheG regulates activity and enantioselectivity in epoxide ring opening Open
Halohydrin dehalogenase HheG and its homologs are remarkable enzymes for the efficient ring opening of sterically demanding internal epoxides using a variety of nucleophiles. The enantioselectivity of respective wild-type enzymes, however,…
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sus…
View article: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub>
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> Open
Understanding the exohedral reactivity of metallofullerenes is crucial for its application in various fields. By systematically controlling the trapped species inside the fullerene its reactivity can be tamed. In this work we report the pr…
View article: Engineering of conserved sequence motif 1 residues in halohydrin dehalogenase HheC simultaneously enhances activity, stability and enantioselectivity
Engineering of conserved sequence motif 1 residues in halohydrin dehalogenase HheC simultaneously enhances activity, stability and enantioselectivity Open
Halohydrin dehalogenases (HHDHs) are powerful enzymes for the asymmetric diversification of oxyfunctionalized synthons. They feature two characteristic sequence motifs that distinguish them from homologous short-chain dehydrogenases and re…