Publications

Papers

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

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

Stange, A. D., Hsu, J. P. C., Ravnkilde, L. K., Berglund, N. & Schiøtt, B. (2021). Effect of cholesterol on the dimerization of C99—A molecular modeling perspective. Biointerphases, 16(3), Article 031002. https://doi.org/10.1116/6.0000985

Zeppelin, T., Pedersen, K. B., Berglund, N. A., Periole, X. & Schiøtt, B. (2021). Effect of palmitoylation on the dimer formation of the human dopamine transporter. Scientific Reports, 11(1), Article 4164. https://doi.org/10.1038/s41598-021-83374-y

Kjølbye, L. R., De Maria, L., Wassenaar, T. A., Abdizadeh, H., Marrink, S. J., Ferkinghoff-Borg, J. & Schiøtt, B. (2021). General Protocol for Constructing Molecular Models of Nanodiscs. Journal of Chemical Information and Modeling, 61(6), 2869-2883. https://doi.org/10.1021/acs.jcim.1c00157

Strazdaite, S., Roeters, S. J., Sakalauskas, A., Sneideris, T., Kirschner, J., Pedersen, K. B., Schiøtt, B., Jensen, F., Weidner, T., Smirnovas, V. & Niaura, G. (2021). Interaction of Amyloid-β-(1-42) Peptide and Its Aggregates with Lipid/Water Interfaces Probed by Vibrational Sum-Frequency Generation Spectroscopy. Journal of Physical Chemistry B, 125(40), 11208-11218. https://doi.org/10.1021/acs.jpcb.1c04882

Bavnhøj, L., Paulsen, P. A., Flores-Canales, J. C., Schiøtt, B. & Pedersen, B. P. (2021). Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H⁺ symporter STP10. Nature Plants, 7(10), 1409-1419. https://doi.org/10.1038/s41477-021-00992-0

Christensen, M., Berglund, N. A. & Schiøtt, B. (2021). The Effect of Cholesterol on Membrane-Bound Islet Amyloid Polypeptide. Frontiers in Molecular Biosciences, 8, Article 657946. https://doi.org/10.3389/fmolb.2021.657946

Cheng, B., Morstein, J., Ladefoged, L. K., Maesen, J. B., Schiøtt, B., Sinning, S. & Trauner, D. (2020). A Photoswitchable Inhibitor of the Human Serotonin Transporter. ACS Chemical Neuroscience, 11(9), 1231-1237. https://doi.org/10.1021/acschemneuro.9b00521

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Revised 13.06.2024