• Griese, Julia J.; Kositzki, Ramona; Haumann, Michael; Hogbom, Martin

    Assembly of a heterodinuclear Mn/Fe cofactor is coupled to tyrosine-valine ether cross-link formation in the R2-like ligand-binding oxidase

    Part of Journal of Biological Inorganic Chemistry, p. 211-221, 2019.

    Open access
  • Burke, Jason R.; La Clair, James J.; Philippe, Ryan N.; Pabis, Anna et al.

    Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases

    Part of ACS Catalysis, p. 8388-8396, 2019.

  • Kutin, Yury; Kositzki, Ramona; Branca, Rui M.M.; Srinivas, Vivek et al.

    Chemical flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins

    Part of Journal of Biological Chemistry, 2019.

    Open access
  • Kulkarni, Yashraj; Kamerlin, Shina C. Lynn

    Computational physical organic chemistry using the empirical valence bond approach

    Part of Advances in Physical Organic Chemistry, 2019.

  • Stsiapanava, Alena; Selmer, Maria

    Crystal structure of ErmE-23S rRNA methyltransferase in macrolide resistance

    Part of Scientific Reports, 2019.

    Open access
  • Mebs, Stefan; Srinivas, Vivek; Kositzki, Ramona; Griese, Julia J. et al.

    Fate of oxygen species from O2 activation at dimetal cofactors in an oxidase enzyme revealed by 57Fe nuclear resonance X-ray scattering and quantum chemistry

    Part of Biochimica et Biophysica Acta - Bioenergetics, p. 148060-, 2019.

  • Ge, Xueliang; Oliveira, Ana; Hjort, Karin; Bergfors, Terese et al.

    Inhibition of translation termination by small molecules targeting ribosomal release factors

    Part of Scientific Reports, 2019.

    Open access
  • Griese, Julia J.; Högbom, Martin

    Location-specific quantification of protein-bound metal ions by X-ray anomalous dispersion: Q-XAD

    Part of Acta Crystallographica Section D: Structural Biology, p. 764-771, 2019.

    Open access
  • Grāve, Kristīne; Lambert, Wietske; Berggren, Gustav; Griese, Julia J. et al.

    Redox-induced structural changes in the di-iron and di-manganese forms of Bacillus anthracis ribonucleotide reductase subunit NrdF suggest a mechanism for gating of radical access

    Part of Journal of Biological Inorganic Chemistry, p. 849-861, 2019.

    Open access
  • Xu, Hongyi; Lebrette, Hugo; Clabbers, Max T. B.; Zhao, Jingjing et al.

    Solving a new R2lox protein structure by microcrystal electron diffraction

    Part of Science Advances, 2019.

    Open access
  • Jiang, Wangshu; Askarieh, Glareh; Shkumatov, Alexander; Hedhammar, My et al.

    Structure of the N-terminal domain of Euprosthenops australis dragline silk suggests that conversion of spidroin dope to spider silk involves a conserved asymmetric dimer intermediate


  • Kulkarni, Yashraj; Amyes, Tina L.; Richard, John P.; Kamerlin, Shina C. Lynn

    Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase

    Part of Journal of the American Chemical Society, p. 16139-16150, 2019.

  • Jerlström-Hultqvist, Joel; Warsi, Omar; Söderholm, Annika; Knopp, Michael et al.

    A bacteriophage enzyme induces bacterial metabolic perturbation that confers a novel promiscuous function

    Part of Nature Ecology & Evolution, p. 1321-1330, 2018.

  • Liao, Qinghua; Owen, Michael C.; Bali, Sofia; Barz, Bogdan et al.

    A beta under stress: the effects of acidosis, Cu2+-binding, and oxidation on amyloid beta-peptide dimers

    Part of Chemical Communications, p. 7766-7769, 2018.

  • Koster, Anna K.; Wood, Chase A. P.; Thomas-Tran, Rhiannon; Chavan, Tanmay S. et al.

    A selective class of inhibitors for the CLC-Ka chloride ion channel

    Part of Proceedings of the National Academy of Sciences of the United States of America, p. E4900-E4909, 2018.

  • Osterlund, Nicklas; Kulkarni, Yashraj S.; Misiaszek, Agata D.; Wallin, Cecilia et al.

    Amyloid-beta Peptide Interactions with Amphiphilic Surfactants: Electrostatic and Hydrophobic Effects

    Part of ACS Chemical Neuroscience, p. 1680-1692, 2018.

  • Szałaj, Natalia; Lu, Lu; Benediktsdottir, Andrea; Zamaratski, Edouard et al.

    Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase.

    Part of European Journal of Medicinal Chemistry, p. 1346-1360, 2018.

  • Barrozo, Alexandre; Liao, Qinghua; Esguerra, Mauricio; Marloie, Gael et al.

    Computer simulations of the catalytic mechanism of wild-type and mutant beta-phosphoglucomutase

    Part of Organic and biomolecular chemistry, p. 2060-2073, 2018.

    Open access
  • Pabis, Anna; Risso, Valeria A.; Sanchez-Ruiz, Jose M.; Kamerlin, Shina C. Lynn

    Cooperativity and flexibility in enzyme evolution

    Part of Current opinion in structural biology, p. 83-92, 2018.

    Open access
  • Beiroth, Femke; Koudelka, Tomas; Overath, Thorsten; Knight, Stefan D. et al.

    Diazirine-functionalized mannosides for photoaffinity labeling: trouble with FimH

    Part of Beilstein Journal of Organic Chemistry, p. 1890-1900, 2018.

    Open access
  • Marsavelski, Aleksandra; Petrovic, Dusan; Bauer, Paul; Vianello, Robert et al.

    Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

    Part of ACS Omega, p. 3665 3665-3674 3674, 2018.

    Open access
  • Uduwela, Dimanthi R.; Pabis, Anna; Stevenson, Bradley J.; Kamerlin, Shina C. Lynn et al.

    Enhancing the Steroid Sulfatase Activity of the Arylsulfatase from Pseudomonas aeruginosa

    Part of ACS Catalysis, p. 8902-8914, 2018.

  • Janfalk Carlsson, Åsa; Bauer, Paul; Dobritzsch, Doreen; Kamerlin, Shina C Lynn et al.

    Epoxide Hydrolysis as a Model System for Understanding Flux Through a Branched Reaction Scheme

    Part of IUCrJ, p. 269-282, 2018.

    Open access
  • Griese, Julia J.; Branca, Rui M. M.; Srinivas, Vivek; Hogbom, Martin

    Ether cross-link formation in the R2-like ligand-binding oxidase

    Part of Journal of Biological Inorganic Chemistry, p. 879-886, 2018.

    Open access
  • Kaltenbach, Miriam; Burke, Jason R.; Dindo, Mirco; Pabis, Anna et al.

    Evolution of chalcone isomerase from a noncatalytic ancestor

    Part of Nature Chemical Biology, p. 548-555, 2018.

  • Barz, Bogdan; Liao, Qinghua; Strodel, Birgit

    Pathways of Amyloid-β Aggregation Depend on Oligomer Shape

    Part of Journal of the American Chemical Society, p. 319-327, 2018.

  • Bauer, Paul; Barrozo, Alexandre; Purg, Miha; Amrein, Beat Anton et al.

    Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations

    Part of SoftwareX, p. 388-395, 2018.

    Open access
  • Harish, Ajith; Kurland, Charles

    Reply to Caetano-Anolles et al. comment on "Empirical genome evolution models root the tree of life"

    Part of Biochimie, p. 137-138, 2018.

  • Kulkarni, Yashraj S.; Liao, Qinghua; Bylehn, Fabian; Amyes, Tina L. et al.

    Role of Ligand-Driven Conformational Changes in Enzyme Catalysis: Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase

    Part of Journal of the American Chemical Society, p. 3854-3857, 2018.

    Open access
  • Petrović, Dušan; Bokel, Ansgar; Allan, Matthew; Urlacher, Vlada B. et al.

    Simulation-Guided Design of Cytochrome P450 for Chemo- and Regioselective Macrocyclic Oxidation

    Part of Journal of Chemical Information and Modeling, p. 848-858, 2018.

  • Stern, Ana Laura; Van der Verren, Sander Egbert; Kanchugal, Sandesh Puttaswamy; Näsvall, Joakim et al.

    Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica

    Part of Journal of Biological Chemistry, p. 11481-11490, 2018.

    Open access
  • Jiang, Wangshu; Ubhayasekera, Wimal; Pearson, Melanie M.; Knight, Stefan D.

    Structures of two fimbrial adhesins, AtfE and UcaD, from the uropathogen Proteus mirabilis

    Part of Acta crystallographica. Section D, Structural biology, p. 1053 1053-1062 1062, 2018.

  • Liao, Qinghua; Pabis, Anna; Strodel, Birgit; Kamerlin, Shina Caroline Lynn

    Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions

    Part of Journal of Physical Chemistry Letters, p. 5408-5414, 2017.

    Open access
  • Harish, Ajith; Kurland, Charles G.

    Mitochondria are not captive bacteria

    Part of Journal of Theoretical Biology, p. 88-98, 2017.

  • Maurer, Dirk; Enugala, Thilak Reddy; Hamnevik, Emil; Bauer, Paul et al.

    Stereoselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases