Institut for Kemi

Aarhus Universitets segl

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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
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. Artikel e56518. https://doi.org/10.7554/eLife.56518
Munro, L., Ladefoged, L. K., Padmanathan, V., Andersen, S., Schiøtt, B. & Kristensen, A. S. (2019). Conformational changes in the 5-HT3A receptor extracellular domain measured by voltage-clamp fluorometry. Molecular Pharmacology, 96(6), 720-734. https://doi.org/10.1124/mol.119.116657
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
Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A. & Schiott, B. (2019). Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling, 59(5), 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857
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
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
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
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, Artikel 107548. https://doi.org/10.1016/j.neuropharm.2019.02.030
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), Artikel e1005907. https://doi.org/10.1371/journal.pcbi.1005907
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
Periole, X., Zeppelin, T. & Schiøtt, B. (2018). Dimer Interface of the Human Serotonin Transporter and Effect of the Membrane Composition. Scientific Reports, 8(1), Artikel 22912. https://doi.org/10.1038/s41598-018-22912-7
Pérez, B., Coletta, A., Pedersen, J. N., Petersen, S. V., Periole, X., Pedersen, J. S., Sessions, R. B., Guo, Z., Perriman, A. & Schiøtt, B. (2018). Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases. Scientific Reports, 8(1), Artikel 12293. https://doi.org/10.1038/s41598-018-29871-z
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
Ansari, S. M., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2018). On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins. Proteins: Structure, Function and Bioinformatics, 86(1), 75-87. https://doi.org/10.1002/prot.25410
Friedman, R., Khalid, S., Aponte-Santamaría, C., Arutyunova, E., Becker, M., Boyd, K. J., Christensen, M. H., Coimbra, J. T. S., Concilio, S., Daday, C., van Eerden, F. J., Fernandes, P. A., Gräter, F., Hakobyan, D., Heuer, A., Karathanou, K., Keller, F., Lemieux, M. J., Marrink, S. J. ... Domene, C. (2018). Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology. Journal of Membrane Biology, 251(5-6), 609-631. https://doi.org/10.1007/s00232-018-0050-y
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), Artikel 02D405. https://doi.org/10.1116/1.4982642
Christensen, M., Skeby, K. K. & Schiott, B. (2017). Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment. Biochemistry, 56(36), 4884-4894. https://doi.org/10.1021/acs.biochem.7b00344
Grouleff, J., Koldsø, H., Miao, Y. & Schiøtt, B. (2017). Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. ACS Chemical Neuroscience, 8(3), 619-628. https://doi.org/10.1021/acschemneuro.6b00359
Zeppelin, T., Periole, X. & Schiott, B. (2017). Mapping Cholesterol Binding Sites on the Human Dopamine Trapnsporter. Biophysical Journal, 112(3), 339A-339A.
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
Andersen, O. J., Risør, M. W., Poulsen, E. C., Nielsen, N. C., Miao, Y., Enghild, J. J. & Schiøtt, B. (2017). The reactive center loop insertion in α-1-antitrypsin captured by accelerated molecular dynamics simulation. Biochemistry, 56(4), 634-646. https://doi.org/10.1021/acs.biochem.6b00839
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), Artikel 11673. https://doi.org/10.1038/ncomms11673, https://doi.org/10.1038/ncomms11673
Aznauryan, M., Søndergaard, S., Noer, S. L., Schiøtt, B. & Birkedal, V. (2016). A direct view of the complex multi-pathway folding of telomeric G-quadruplexes. Nucleic Acids Research, 44(22), 11024-11032. https://doi.org/10.1093/nar/gkw1010
Ansari, S. M., Coletta, A., Skeby, K. K., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2016). Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations. Journal of Physical Chemistry B, 120(40), 10453-10462. https://doi.org/10.1021/acs.jpcb.6b07491

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Munro, L., Ladefoged, L. K., Padmanathan, V., Andersen, S., Schiøtt, B. & Kristensen, A. S. (2019). Conformational changes in the 5-HT3A receptor extracellular domain measured by voltage-clamp fluorometry. Molecular Pharmacology, 96(6), 720-734. https://doi.org/10.1124/mol.119.116657
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
Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A. & Schiott, B. (2019). Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling, 59(5), 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857
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
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
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
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, Artikel 107548. https://doi.org/10.1016/j.neuropharm.2019.02.030
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), Artikel e1005907. https://doi.org/10.1371/journal.pcbi.1005907
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
Periole, X., Zeppelin, T. & Schiøtt, B. (2018). Dimer Interface of the Human Serotonin Transporter and Effect of the Membrane Composition. Scientific Reports, 8(1), Artikel 22912. https://doi.org/10.1038/s41598-018-22912-7
Pérez, B., Coletta, A., Pedersen, J. N., Petersen, S. V., Periole, X., Pedersen, J. S., Sessions, R. B., Guo, Z., Perriman, A. & Schiøtt, B. (2018). Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases. Scientific Reports, 8(1), Artikel 12293. https://doi.org/10.1038/s41598-018-29871-z
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
Ansari, S. M., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2018). On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins. Proteins: Structure, Function and Bioinformatics, 86(1), 75-87. https://doi.org/10.1002/prot.25410
Friedman, R., Khalid, S., Aponte-Santamaría, C., Arutyunova, E., Becker, M., Boyd, K. J., Christensen, M. H., Coimbra, J. T. S., Concilio, S., Daday, C., van Eerden, F. J., Fernandes, P. A., Gräter, F., Hakobyan, D., Heuer, A., Karathanou, K., Keller, F., Lemieux, M. J., Marrink, S. J. ... Domene, C. (2018). Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology. Journal of Membrane Biology, 251(5-6), 609-631. https://doi.org/10.1007/s00232-018-0050-y
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), Artikel 02D405. https://doi.org/10.1116/1.4982642
Christensen, M., Skeby, K. K. & Schiott, B. (2017). Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment. Biochemistry, 56(36), 4884-4894. https://doi.org/10.1021/acs.biochem.7b00344
Grouleff, J., Koldsø, H., Miao, Y. & Schiøtt, B. (2017). Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. ACS Chemical Neuroscience, 8(3), 619-628. https://doi.org/10.1021/acschemneuro.6b00359
Zeppelin, T., Periole, X. & Schiott, B. (2017). Mapping Cholesterol Binding Sites on the Human Dopamine Trapnsporter. Biophysical Journal, 112(3), 339A-339A.
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
Andersen, O. J., Risør, M. W., Poulsen, E. C., Nielsen, N. C., Miao, Y., Enghild, J. J. & Schiøtt, B. (2017). The reactive center loop insertion in α-1-antitrypsin captured by accelerated molecular dynamics simulation. Biochemistry, 56(4), 634-646. https://doi.org/10.1021/acs.biochem.6b00839
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), Artikel 11673. https://doi.org/10.1038/ncomms11673, https://doi.org/10.1038/ncomms11673
Aznauryan, M., Søndergaard, S., Noer, S. L., Schiøtt, B. & Birkedal, V. (2016). A direct view of the complex multi-pathway folding of telomeric G-quadruplexes. Nucleic Acids Research, 44(22), 11024-11032. https://doi.org/10.1093/nar/gkw1010
Ansari, S. M., Coletta, A., Skeby, K. K., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2016). Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations. Journal of Physical Chemistry B, 120(40), 10453-10462. https://doi.org/10.1021/acs.jpcb.6b07491
Skeby, K. K., Andersen, O. J., Pogorelov, T. V., Tajkhorshid, E. & Schiøtt, B. (2016). Conformational Dynamics of the Human Islet Amyloid Polypeptide in a Membrane Environment: Toward the Aggregation Prone Form. Biochemistry, 55(13), 2031-2042. https://doi.org/10.1021/acs.biochem.5b00507
Andersen, J., Ladefoged, L. K., Kristensen, T. N. B., Munro, L., Grouleff, J., Stuhr-Hansen, N., Kristensen, A. S., Schiott, B. & Strømgaard, K. (2016). Interrogating the Molecular Basis for Substrate Recognition in Serotonin and Dopamine Transporters with High-Affinity Substrate-Based Bivalent Ligands. ACS Chemical Neuroscience, 7(10), 1406-1417. https://doi.org/10.1021/acschemneuro.6b00164

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Revideret 25.09.2026
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Anna Louise Duncan