Sulfation plays an important role in many metabolic processes such as substrate detoxification, solubilization or activation. The enzymes responsible for these reactions, sulfotransferases, occur in all domains of life and can be classified in two major, evolutionary independent groups, PAPS-dependent and PAPS independ...
Nina M. Nimbona, Haya Obeid, Dilara Balcı et al.· bioRxiv· 0 citations
Unspecific peroxygenases (UPOs) catalyze the H2O2-dependent monooxygenation of organic substrates with regioselectivity and chemoselectivity; however, their application to sterically demanding, non-natural terpene skeletons has remained largely unexplored to date. Here, we present a computationally-guided, multiparam...
Lena Fraedrich, Bonnie Winter, Ahmed Hassanin et al.· ACS Catalysis· 0 citations
Background Biomolecular dataset construction often requires coordinated retrieval from heterogeneous repositories, identifier mapping, cross-reference enrichment, source-specific parsing, and provenance recording. These operations are frequently implemented through project-specific scripts, making acquisition procedure...
Diego Fernández, Julián García-Vinuesa, Diego Alvarez-Saravia et al.· bioRxiv· 0 citations
Binding of tau protein to microtubule (MT) supports the stability and cellular functions of MT. Aberrations in tau-MT binding are linked to several neurodegenerative diseases. Little is known about how regions outside the four canonical MT-binding repeat regions of tau protein (R1–R4) are involved in MT binding. Here...
Kalyan S. Chakrabarti, L. Russo, Dipendu Dhar et al.· Journal of Physical Chemistr...· 0 citations
Findings show that performance estimates in protein function prediction should be interpreted as outcomes of complete data-centric workflows rather than isolated properties of predictive models.
A methodological framework for resistance-aware antimicrobial peptide discovery is proposed built upon three complementary principles: explainable and uncertainty-aware prediction, biologically constrained and rule-guided generative design, and iterative design–test–learn workflows capable of continuously incorporating...
Ana Luisa Islas-Avila, Julián García-Vinuesa, Nicole Soto-García et al.· Frontiers in Drug Discovery· 0 citations
This review focuses on coordinate- and residue-frame-based diffusion approaches for generating protein structures, paying particular attention to geometric equivariance, conditioning strategies, all-atom modelling and interaction-aware design.
Wen-Ran Li, Xavier F. Cadet, David Medina-Ortiz et al.· International Journal of Mol...· 0 citations
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