Publications

Papers

Andreasen, M. D., Souza, P. C. T., Schiøtt, B. & Zuzic, L. (2025). Creating Coarse-Grained Systems with COBY: Toward Higher Accuracy of Complex Biological Systems. Journal of Chemical Information and Modeling, 65(10), 4760-4766. https://doi.org/10.1021/acs.jcim.5c00069

Stange, A. D., Zuzic, L., Schiøtt, B. & Berglund, N. A. (2025). Exploring insulin-receptor dynamics: Stability and binding mechanisms. Structure, 33(8), 1425-1435.e2. https://doi.org/10.1016/j.str.2025.04.022

Mishra, A., Golbek, T. W., Thomassen, A. B., Zuzic, L., Schmüser, L., Saeed, K. H., Madzharova, F., Nielsen, J., Schiøtt, B., Otzen, D. E. & Weidner, T. (2025). Pathological Folding of α-Synuclein on Polystyrene Nanoplastic Revealed by Sum Frequency Scattering and 2D Infrared Spectroscopy. The Journal of Physical Chemistry Letters, 11893-11900. Advance online publication. https://doi.org/10.1021/acs.jpclett.5c02526

Jorgensen, C., Linville, R. M., Galea, I., Lambden, E., Vögele, M., Chen, C., Troendle, E. P., Ruggiu, F., Ulmschneider, M. B., Schiøtt, B. & Lorenz, C. D. (2025). Permeability Benchmarking: Guidelines for Comparing in Silico, in Vitro, and in Vivo Measurements. Journal of Chemical Information and Modeling, 65(3), 1067-1084. https://doi.org/10.1021/acs.jcim.4c01815

Ung, K. L., Schulz, L., Zuzic, L., Amsinck, B. L., Koutnik-Abele, S., Benhammouche, I., Andersen, C. G., Nel, L., Schiøtt, B., Stokes, D. L., Hammes, U. Z. & Pedersen, B. P. (2025). Structures and mechanism of the AUX/LAX transporters involved in auxin import. Nature Plants, 11(8), 1670-1680. https://doi.org/10.1038/s41477-025-02056-z

Pedersen, K. B., Ingólfsson, H. I., Ramirez-Echemendia, D. P., Borges-Araújo, L., Andreasen, M. D., Empereur-Mot, C., Melcr, J., Ozturk, T. N., Bennett, W. F. D., Kjølbye, L. R., Brasnett, C., Corradi, V., Khan, H. M., Cino, E. A., Crowley, J., Kim, H., Fábián, B., Borges-Araújo, A. C., Pavan, G. M. ... Marrink, S. J. (2025). The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior. ACS Central Science, 11(9), 1598-1610. https://doi.org/10.1021/acscentsci.5c00755

Overby, M., Desdorf, L. M., Kjølbye, L., Rosendahl, T., Weick, J. P., Schiøtt, B., Berglund, N. A. & Müller, H. K. (2025). Transmembrane domain interactions underlie NSG1 regulation of sortilin ectodomain shedding. Journal of Biological Chemistry, 301(11), Article 110804. https://doi.org/10.1016/j.jbc.2025.110804

Schulz, L., Ung, K. L., Zuzic, L., Koutnik-Abele, S., Schiøtt, B., Stokes, D. L., Pedersen, B. P. & Hammes, U. Z. (2025). Transport of phenoxyacetic acid herbicides by PIN-FORMED auxin transporters. Nature Plants, 11(5), 1049-1059. https://doi.org/10.1038/s41477-025-01984-0

López-Sánchez, U., Munro, L. J., Ladefoged, L. K., Pedersen, A. J., Brun, C. C., Lyngby, S. M., Baud, D., Juillan-Binard, C., Pedersen, M. G., Lummis, S. C. R., Bang-Andersen, B., Schiøtt, B., Chipot, C., Schoehn, G., Neyton, J., Dehez, F., Nury, H. & Kristensen, A. S. (2024). Author Correction: Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT3 receptors (Nature Structural & Molecular Biology, (2024), 10.1038/s41594-024-01282-x). Nature Structural and Molecular Biology, 31(7), 1145. https://doi.org/10.1038/s41594-024-01346-y

Pedersen, C. N., Yang, F., Ita, S., Xu, Y., Akunuri, R., Trampari, S., Neumann, C. M. T., Desdorf, L. M., Schiøtt, B., Salvino, J. M., Mortensen, O. V., Nissen, P. & Shahsavar, A. (2024). Cryo-EM structure of the dopamine transporter with a novel atypical non-competitive inhibitor bound to the orthosteric site. Journal of Neurochemistry, 168(9), 2043-2055. https://doi.org/10.1111/jnc.16179

Suteau, V., Zuzic, L., Hansen, D. H., Kjølbye, L. R., Sibilia, P., Gourdin, L., Briet, C., Thomas, M., Bourdeaud, E., Tricoire-Leignel, H., Schiøtt, B., Carato, P., Rodien, P. & Munier, M. (2024). Effects and risk assessment of halogenated bisphenol A derivatives on human follicle stimulating hormone receptor: An interdisciplinary study. Journal of Hazardous Materials, 479, Article 135619. https://doi.org/10.1016/j.jhazmat.2024.135619

Saeed, K. H., Strunge, K., Pedersen, K. B., Truelsen, S. F., Christensen, S. M., Olsen, L., Schiøtt, B. & Weidner, T. (2024). Investigating Lipase/Stain Interactions: Determining Interfacial Protein Conformation with Surface Spectroscopy. The journal of physical chemistry. B, 128(34), 8162-8169. https://doi.org/10.1021/acs.jpcb.4c03173

Pedersen, K. B., Borges-Araújo, L., Stange, A. D., Souza, P. C. T., Marrink, S. J. & Schiøtt, B. (2024). Olives: A Go̅-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field. Journal of Chemical Theory and Computation, 20(18), 8049–8070. https://doi.org/10.1021/acs.jctc.4c00553

López-Sánchez, U., Munro, L. J., Ladefoged, L. K., Pedersen, A. J., Brun, C. C., Lyngby, S. M., Baud, D., Juillan-Binard, C., Pedersen, M. G., Lummis, S. C. R., Bang-Andersen, B., Schiøtt, B., Chipot, C., Schoehn, G., Neyton, J., Dehez, F., Nury, H. & Kristensen, A. S. (2024). Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT₃ receptors. Nature Structural and Molecular Biology, 31(8), 1232-1242. https://doi.org/10.1038/s41594-024-01282-x

Roeters, S. J., Strunge, K., Pedersen, K. B., Golbek, T. W., Bregnhøj, M., Zhang, Y., Wang, Y., Dong, M., Nielsen, J., Otzen, D. E., Schiøtt, B. & Weidner, T. (2023). Elevated concentrations cause upright alpha-synuclein conformation at lipid interfaces. Nature Communications, 14(1), Article 5731. https://doi.org/10.1038/s41467-023-39843-1

Kristoffersen, E. L., Coletta, A., Lund, L. M., Schiøtt, B. & Birkedal, V. (2023). Inhibited complete folding of consecutive human telomeric G-quadruplexes. Nucleic Acids Research, 51(4), 1571-1582. https://doi.org/10.1093/nar/gkad004

Alijanvand, S. H., Ladefoged, L. K., Zubrienė, A., Sakalauskas, A., Christiansen, G., Dudutiene, V., Schiøtt, B., Matulis, D., Smirnovas, V. & Otzen, D. E. (2023). Inhibitory effects of fluorinated benzenesulfonamides on insulin fibrillation. International Journal of Biological Macromolecules, 227, 590-600. https://doi.org/10.1016/j.ijbiomac.2022.12.105

Arad, E., Pedersen, K. B., Malka, O., Mambram Kunnath, S., Golan, N., Aibinder, P., Schiøtt, B., Rapaport, H., Landau, M. & Jelinek, R. (2023). Staphylococcus aureus functional amyloids catalyze degradation of β-lactam antibiotics. Nature Communications, 14(1), Article 8198. https://doi.org/10.1038/s41467-023-43624-1

Pedersen, K. B., Flores-Canales, J. C. & Schiøtt, B. (2023). Predicting molecular properties of α-synuclein using force fields for intrinsically disordered proteins. Proteins: Structure, Function and Bioinformatics, 91(1), 47-61. https://doi.org/10.1002/prot.26409

Bavnhøj, L., Driller, J. H., Zuzic, L., Stange, A. D., Schiøtt, B. & Pedersen, B. P. (2023). Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter. Nature Plants, 9(6), 938-950. https://doi.org/10.1038/s41477-023-01421-0

Zuzic, L., Stange, A. D., Bavnhøj, L., Driller, J. H., Schiøtt, B. & Pedersen, B. P. (2023). Sweet and sour transport: Simulation insights into H⁺/sugar symport in plants. Biophysical Journal, 122(3S1), 197a. https://doi.org/10.1016/j.bpj.2022.11.1201

Ladefoged, L. K., Koch, R., Biggin, P. C. & Schiøtt, B. (2022). Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine. ACS Chemical Neuroscience, 13(8), 1129-1142. https://doi.org/10.1021/acschemneuro.1c00029

Kjølbye, L. R., Sørensen, L., Yan, J., Berglund, N. A., Ferkinghoff-Borg, J., Robinson, C. V. & Schiøtt, B. (2022). Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P₂ Lipids. Journal of Chemical Information and Modeling, 62(24), 6788-6802. https://doi.org/10.1021/acs.jcim.2c00635

Truong, T. T., Hayn, M., Frich, C. K., Olari, L.-R., Ladefoged, L. K., Olesen, M. T. J., Jakobsen, J. H., Lunabjerg-Vestergaard, C. K., Schiøtt, B., Münch, J. & Zelikin, A. N. (2022). Potentiation of Drug Toxicity through Virus Latency Reversal Promotes Preferential Elimination of HIV Infected Cells. Advanced Therapeutics, 5(11), Article 2200113. https://doi.org/10.1002/adtp.202200113

Ladefoged, L. K., Schiøtt, B. & Fedosova, N. (2021). Beneficent and Maleficent Effects of Cations on Bufadienolide Binding to Na+,K+-ATPase. Journal of Chemical Information and Modeling, 61(2), 976-986. https://doi.org/10.1021/acs.jcim.0c01396

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Revised 13.06.2024