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Department of Chemistry

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Papers

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Overgaard, J., Schiøtt, B., Larsen, F. K. & Iversen, B. B. (2001). The Charge Density Distribution in a Model Compound of the Catalytic Triad in Serine Proteases. Chemistry: A European Journal, 17, 3756-3767.

Overgaard, J., Schiøtt, B., Larsen, F. K., Schultz, A. J., MacDonald, J. C. & Iversen, B. B. (1999). Strong N-H···O hydrogen bonding in a model compound of the catalytic triad in serine proteases. {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION}, 38(9), 1239-1242.

Oliva, F., Flores-Canales, J. C., Pieraccini, S., Morelli, C. F., Sironi, M. & Schiøtt, B. (2020). Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics. Journal of Physical Chemistry B, 124(45), 10104-10116. https://doi.org/10.1021/acs.jpcb.0c06907

Musgaard, M., Thøgersen, L. & Schiøtt, H. B. (2008). Molecular Dynamics Simulations of the E2 Form of the Ca²⁺-ATPase: Preliminary Results. Poster session presented at 12^th International ATPase Conference. Na,K-ATPase and Related Transport ATPases of P-type: Structures, Mechanisms, and Roles in Health and Disease, Aarhus, Denmark.

Musgaard, M., Celik, L., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies with Biochemical Validation. Poster session presented at ISQBP President's Meeting, Ascona, Switzerland.

Musgaard, M. & Schiøtt, H. B. (2008). P-Type ATPases - the Catalytic Cycle. Poster session presented at ISQBP President's Meeting, Ascona, Switzerland.

Musgaard, M., Morth, J. P., Nissen, P. & Schiøtt, H. B. (2008). Binding of Inhibitors to P-type ATPases. Poster session presented at 6th iNANO Annual Meeting, Aarhus, Denmark.

Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session presented at iNANO Autumn School.

Musgaard, M., Thøgersen, L. & Schiøtt, B. (2011). Protonation States of Important Acidic Residues in the Central Ca²⁺ Ion Binding Sites of the Ca²⁺-ATPase: A Molecular Modeling Study. Biochemistry, 50(51), 11109-11120. https://doi.org/10.1021/bi201164b

Musgaard, M., Thøgersen, L., Schiøtt, B. & Tajkhorshid, E. (2012). Tracing Cytoplasmic Ca²⁺ Ion and Water Access Points in the Ca²⁺-ATPase. Biophysical Journal, 102(2), 268-277. https://doi.org/10.1016/j.bpj.2011.12.009

Munro, L., Ladefoged, L. K., Padmanathan, V., Andersen, S., Schiøtt, B. & Kristensen, A. S. (2019). Conformational changes in the 5-HT_3A receptor extracellular domain measured by voltage-clamp fluorometry. Molecular Pharmacology, 96(6), 720-734. https://doi.org/10.1124/mol.119.116657

Munier, M., Grouleff, J., Gourdin, L., Fauchard, M., Chantreau, V., Henrion, D., Coutant, R., Schiott, B., Chabbert, M. & Rodien, P. (2016). In Vitro Effects of the Endocrine Disruptor p,p '-DDT on Human Follitropin Receptor. Environmental Health Perspectives, 124(7), 991-999. https://doi.org/10.1289/ehp.1510006

Møller, P. T., Severinsen, K., Koldsø, H., Rudnick, G., Schiøtt, B., Wiborg, O. & Sinning, S. (2011). Key residues controlling conformational transitions in the serotonin transporter. Poster session presented at SFB 35 – Symposium: Transmembrane Transporters in Health and Disease 2011, Vienna, Austria, Wien, Austria.

Martens, P., Autzen, H. E., Schiøtt, B. & Sinning, S. (2011). Anti-afhængighedsstoffet Ibogains binding til serotonintransporteren. Poster session presented at Psykiatriens 6. Forskningsdag, Risskov, Denmark.

Malinauskaite, L., Said, S., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B., Sinning, S. & Nissen, P. (2016). A Conserved Leucine Occupies the Empty Substrate Site of LeuT in the Na+-free Return State. Nature Communications, 7(1), Article 11673. https://doi.org/10.1038/ncomms11673, https://doi.org/10.1038/ncomms11673

Madsen, G. K. H., McIntyre, G. J., Schiøtt, B. & Larsen, F. K. (2007). The Low-Barrier Hydrogen Bond of Deuterated Benzoylacetone Probed by Very Low Temperature Neutron and X-ray Diffraction Studies and Theoretical Calculations. Chemistry: A European Journal, 13, 5539-5547. https://doi.org/10.1002/chem.200601490

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

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

Lie, M. A., Thomsen, R., Pedersen, C. N. S., Schiøtt, B. & Christensen, M. H. (2011). Molecular Docking with Ligand Attached Water Molecules. Journal of Chemical Information and Modeling, 51(4), 909-917. https://doi.org/10.1021/ci100510m

Laursen, L., Kristensen, K. B., Periole, X., Overby, M., Müller, H. K., Schiøtt, B. & Sinning, S. (2018). Cholesterol binding to a conserved site modulates conformation, pharmacology and transport kinetics of the human serotonin transporter. Journal of Biological Chemistry, 293(10), 3510-3523. https://doi.org/10.1074/jbc.M117.809046

Ladefoged, L. K., Schiøtt, B., Wilson, J. & Amaro, R. (2013). Binding of fluorescent neurotransmitter analogs to the human serotonin transporter explored using molecular mechanics. Poster session presented at Biology & chemistry computational research, San Diego, CA, United States. http://biochemcore.ucsd.edu/

Ladefoged, L. K. & Schiøtt, B. (2014). Binding modes of a novel antidepressant to the human serotonin transporter. Poster session presented at 12th iNANO annual meeting, Aarhus, Denmark.

Ladefoged, L. K., Zeppelin, T. & Schiøtt, B. (2019). Molecular modeling of neurological membrane proteins − from binding sites to synapses. Neuroscience Letters, 700, 38-49. https://doi.org/10.1016/j.neulet.2018.05.034

Ladefoged, L. K., Munro, L. J., Juel Pedersen, A., Lummis, S. C. R., Bang-Andersen, B., Balle, T., Schiøtt, B. & Kristensen, A. S. (2018). Modeling and mutational analysis of the binding mode for the multimodal antidepressant drug vortioxetine to the human 5-HT3A receptor. Molecular Pharmacology, 94(6), 1421-1434. https://doi.org/10.1124/mol.118.113530

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