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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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.
Schiøtt, B., Overgaard, J., Larsen, F. K. & Iversen, B. B. (2004). Testing Theory Beyond Molecular Structure: Electron Density Distributions of Complex Molecules. Int. J. Qantum. Chem., 96.
Rasmussen, T. S., Koldsø, H., Nakagawa, S., Kato, A., Schiøtt, B. & Jensen, H. H. (2011). Synthesis of uronic-Noeurostegine –a potent bacterial β-glucuronidase inhibitor. Organic & Biomolecular Chemistry, 9, 7807-7813. https://doi.org/10.1039/C1OB06038D
Brinkø, A., Larsen, M. T., Koldsø, H., Besenbacher, L. M., Kolind, A., Schiøtt, B., Sinning, S. & Jensen, H. H. (2016). Synthesis and inhibitory evaluation of 3-linked imipramines for the exploration of the S2 site of the human serotonin transporter. Bioorganic & Medicinal Chemistry, 24(12), 2725-2738. https://doi.org/10.1016/j.bmc.2016.04.039
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
Celik, L., Schiøtt, H. B. & Tajkhorshid, E. (2008). Substrate Binding and Formation of an Occluded State in the Leucine Transporter. Biophysical Journal, 94(5), 1600-1612. https://doi.org/10.1529/biophysj.107.117580
Koldsø, H., Celik, L., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Substrate Binding and Dynamics in the Human Serotonin Transporter. Poster session presented at ISQBP 2008, Ascona, Switzerland.
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
Schiøtt, B. & Jørgensen, K. A. (1989). Studies of the oxidative addition of some substrates containing carbon-heteroatom bonds to some tungsten and platinum complexes. Dalton Transactions (Print Edition), 1989(11), 2099-2107. https://doi.org/10.1039/DT9890002099
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
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
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
Bengtsen, T., Holm, V. L., Kjølbye, L. R., Midtgaard, S. R., Johansen, N. T., Tesei, G., Bottaro, S., Schiøtt, B., Arleth, L. & Lindorff-Larsen, K. (2020). Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations. eLife, 9, 1-24. Article e56518. https://doi.org/10.7554/eLife.56518
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
Jensen, M. R., Bajic, G., Zhang, X., Laustsen, A. K., Koldsø, H., Skeby, K. K., Schiøtt, B., Andersen, G. R. & Vorup-Jensen, T. (2016). Structural basis for simvastatin competitive antagonism of complement receptor 3. Journal of Biological Chemistry, 291(33), 16963-16976. https://doi.org/10.1074/jbc.M116.732222
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.
Palmer, D. S., Sørensen, J., Schiøtt, B. & Fedorov, M. V. (2013). Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory. Journal of Chemical Theory and Computation, 9(12), 5706-5717. https://doi.org/10.1021/ct400605x
Cheng, C. J., Koldso, H., Van der Kamp, M. W., Schiott, B. & Daggett, V. (2017). Simulations of membrane-bound diglycosylated human prion protein reveal potential protective mechanisms against misfolding. Journal of Neurochemistry, 142(1), 171-182. https://doi.org/10.1111/jnc.14044
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
Schiøtt, B., Sørensen, J., Clausen, H. F., Overgaard, J. & Poulsen, R. D. (2007). Short strong hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-naphtalene - An outlier to current hydrogen bonding theory? Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 345-351. https://doi.org/10.1021/jp0643395
Schiøtt, B., Sørensen, J., Clausen, H. F., Poulsen, R. D. & Iversen, B. B. (2005). Short strong hydrogen bonding in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphtalene. Poster session presented at XVIth International Conference "Horizons in Hydrogen Bond Research", Roskilde, Denmark.
Koldsø, H. & Schiøtt, H. B. (2008). Serotonin Binding and Dynamics in the Human Serotonin Transporter. Poster session presented at SFB-Symposium 08, Vienna, Austria.
Christensen, M. & Schiøtt, B. (2019). Revealing a Dual Role of Ganglioside Lipids in the Aggregation of Membrane-Associated Islet Amyloid Polypeptide. Journal of Membrane Biology, 252(4-5), 343-356. https://doi.org/10.1007/s00232-019-00074-5
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.
Bertelsen, K., Jensen, B. P., Thøgersen, L., Tajkhorshid, E., Schiøtt, H. B., Skrydstrup, T., Nielsen, N. C. & Vosegaard, T. (2009). Residue-Specific Information about the Dynamics of Antimicrobial Peptides from 1H−15N and 2H Solid-State NMR Spectroscopy. Journal of the American Chemical Society, 131(51), 18335–18342. https://doi.org/10.1021/ja908604u

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Revised 13.06.2024