Sulfur assimilation fuels bacterial growth by supplying the reduced sulfur required for the biosynthesis of sulfur-containing biomolecules. Adenosine 5′-phosphosulfate reductase (APSR) catalyzes the first reductive step of this pathway, converting adenosine 5′-phosphosulfate (APS) to adenosine monophosphate. This react...
Matilda Ymeraj, Carlos A. Ramos-Guzmán, Marko Hanževački et al.· bioRxiv· 0 citations
Designing photochemical properties in proteins is a frontier challenge in biomolecular design, which, when realised, will open new avenues in catalysis and biomolecular electronics. Here we demonstrate an integrated computational design framework, supported by ultrafast spectroscopy, combining protein design, quantum m...
Ethan L. Bungay, Juno Underhill, Mei-Yue Liu et al.· bioRxiv· 0 citations
Metallo-β-lactamases (MBLs) are key contributors to antimicrobial resistance (AMR). The L1 MBL, originally from Stenotrophomonas maltophilia, is a tetrameric, dizinc, subclass B3 MBL that efficiently hydrolyzes most β-lactam antibiotics and evades inhibitors that act on other MBLs. Using quantum mechanics/molecular m...
Papu Kalita, Carlos A. Ramos-Guzmán, Marko Hanževački et al.· ACS Catalysis· 0 citations
The epidermal growth factor receptor (EGFR) is a tyrosine kinase receptor that plays a fundamental role in regulating cellular proliferation, survival, and differentiation. EGFR’s kinase domain catalyses the autophosphorylation that drives downstream signalling and is a known hotspot for cancer-associated mutations. Su...
Lorenzo Tulli, A. Lodola, Adrian J. Mulholland et al.· bioRxiv· 0 citations
Carbapenems are the most potent β-lactams, key antibiotics for healthcare-associated infections by Gram-negative bacteria and evade hydrolysis by most β-lactamases; but are increasingly threatened by emergence of enzymes exhibiting hydrolytic activity towards them. Of the four recognised β-lactamase subclasses, class A...
Michael Beer, James Spencer, Adrian J. Mulholland· bioRxiv· 0 citations
Enzymes can be computationally designed for an increasing range of reactions, yet the catalytic efficiencies achieved are typically well below those of natural biocatalysts. Directed evolution can narrow this gap, often improving activity through mutations with non-obvious effects on catalysis. Here, we dissect how dir...
Abbie Lear, H. Bunzel, Adrian J. Mulholland· bioRxiv· 0 citations
EMLE-based ML/MM MD simulations are established as a potential route for fast and accurate assessment of barriers in computational screening for enzyme design and capture the ∼4 kcal/mol difference in barrier between the two observed in experiment.
Abbie Lear, E. Chan, Kirill Zinovjev et al.· bioRxiv· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
