Department of Chemistry

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 Department of Chemistry Research Research areas and groups Theoretical chemistry Biomodelling Publications

Publications

Papers

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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
Zeppelin, T., Periole, X. & Schiott, B. (2017). Mapping Cholesterol Binding Sites on the Human Dopamine Trapnsporter. Biophysical Journal, 112(3), 339A-339A.
Zeppelin, T., Ladefoged, L. K., Sinning, S., Periole, X. & Schiøtt, B. (2018). A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition. PLoS Computational Biology, 14(1), Article e1005907. https://doi.org/10.1371/journal.pcbi.1005907
Zeppelin, T., Ladefoged, L. K., Sinning, S. & Schiøtt, B. (2019). Substrate and inhibitor binding to the serotonin transporter: Insights from computational, crystallographic, and functional studies. Neuropharmacology, 161, Article 107548. https://doi.org/10.1016/j.neuropharm.2019.02.030
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
Yatime, L., Buch-Pedersen, M. J., Musgaard, M., Morth, J. P., Winther, A.-M. L., Pedersen, B. P., Olesen, C. E., Andersen, J. P., Vilsen, B., Schiøtt, H. B., Palmgren, M., Møller, J. V., Nissen, P. & Fedosova, N. (2009). P-type ATPases as drug targets: Tools for medicine and science. Biochimica et biophysica acta. Bioenergeticss, 1787(4), 207-20.
Wilson, J., Ladefoged, L. K., Babinchak, M. & Schiøtt, B. (2014). Binding-Induced Fluorescence of Serotonin Transporter Ligands: A Spectroscopic and Structural Study of 4-(4-(Dimethylamino)phenyl)-1-methylpyridinium (APP+) and APP+ Analogues. ACS Chemical Neuroscience, 5(4), 296-304. https://doi.org/10.1021/cn400230x
Vosegaard, T., Bertelsen, K., Pedersen, J. M., Thøgersen, L., Schiøtt, B., Tajkhorshid, E., Skrydstrup, T. & Nielsen, N. C. (2008). Resolution Enhancement in Solid-State NMR of Oriented Membrane Proteins by Anisotropic Differential Linebroadening. Journal of the American Chemical Society, 130, 5028-5029.
Vestergaard, M., Kraft, J. F., Vosegaard, T., Thøgersen, L. & Schiøtt, B. (2015). Bicelles and Other Membrane Mimics: Comparison of Structure, Properties, and Dynamics from MD Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(52), 15831-15843. https://doi.org/10.1021/acs.jpcb.5b08463
Vestergaard, M., Christensen, M., Hansen, S. K., Gronvall, D., Kjolbye, L. R., Vosegaard, T. & Schiott, B. (2017). How a short pore forming peptide spans the lipid membrane. Biointerphases, 12(2), Article 02D405. https://doi.org/10.1116/1.4982642
Vestergaard, M., Berglund, N. A., Hsu, P. C., Song, C., Koldsø, H., Schiøtt, B. & Sansom, M. S. P. (2019). Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids. ACS Omega, 4(20), 18889-18899. https://doi.org/10.1021/acsomega.9b02949
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
Underhaug, J., Koldsø, H., Runager, K., Nielsen, J. T., Sørensen, C. S., Kristensen, T., Otzen, D., Karring, H., Malmendal, A., Schiøtt, B., Enghild, J. J. & Nielsen, N. C. (2013). Mutation in transforming growth factor beta induced protein associated with granular corneal dystrophy type 1 reduces the proteolytic susceptibility through local structural stabilization. BBA General Subjects, 1834(12), 2812–2822. https://doi.org/10.1016/j.bbapap.2013.10.008
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
Thøgersen, L., Schiøtt, B., Vosegaard, T., Nielsen, N. C. & Tajkhorshid, E. (2008). Peptide Aggregation and Pore Formation in a Lipid Bilayer: A Combined Coarse-Grained and All Atom Molecular Dynamics Study. Biophysical Journal, 95(9), 4337-4347. https://doi.org/10.1529/biophysj.108.133330
Thøgersen, L. K. L., Schiøtt, B., Munro, L. J. & Kristensen, A. S. (2019). Molecular Insight into the Agonist Properties of the Multimodal Antidepressant Vortioxetine in Human 5-HT3A Receptors. 479A. https://www.cell.com/biophysj/pdf/S0006-3495(18)33851-7.pdf
Taaning, R. H., Lindsay, K., Schiøtt, H. B., Daasbjerg, K. & Skrydstrup, T. (2009). C-N Bond Rotation in N-Acyl Oxazolidinones as the Controlling Factor in Their SmI2-Promoted Coupling to Acrylamides. Journal of the American Chemical Society, 131, 10253-10262.
Taaning, R. H., Lindsay, K. B., Schiøtt, B., Daasbjerg, K., Skrydstrup, T. & Taaning, R. H. (2009). Importance of C-N bond rotation in N-acyl oxazolidinones in their SmI2-promoted coupling to acrylamides. Journal of the American Chemical Society, 131(29), 10253-62. https://doi.org/10.1021/ja903401y
Svane, A. S. P., Sørensen, J., Schiøtt, H. B. & Nielsen, N. C. (2009). Glucagon - A model for amyloid fibril formation. Poster session presented at 7th Annual iNano Symposium, Århus, Denmark.
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
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
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
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
Sørensen, J., Hamelberg, D., Schiøtt, B. & McCammon, J. A. (2007). Comparative MD analysis of the stability of transthyretin providing insight into the fibrillation mechanism. Biopolymers, 86(1), 73-82. https://doi.org/10.1002/bip.20705
Sørensen, J., Hamelberg, D., Schiøtt, H. B. & McCammon, J. A. (2007). Using Molecular Dynamics to Investigate Properties of Fibrillating Proteins. Poster session presented at Novo Scholarship Symposium, Bagsværd, Denmark.

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Revised 13.06.2024