Department of Chemistry

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

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Papers

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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), Article 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), Article 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
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
Kragh-Hansen, U., Minchiotti, L., Coletta, A., Bienk, K., Galliano, M., Schiøtt, B., Iwao, Y., Ishima, Y. & Otagiri, M. (2016). Mutants and molecular dockings reveal that the primary L-thyroxine binding site in human serum albumin is not the one which can cause familial dysalbuminemic hyperthyroxinemia. B B A - General Subjects, 1860(4), 648-660. https://doi.org/10.1016/j.bbagen.2016.01.001
Aznauryan, M., Sondergaard, S., Noer, S., Schiott, B. & Birkedal, V. (2016). Probing the Folding Dynamics of Human Telomeric G-Quadruplex with Single-Molecule FRET. Biophysical Journal, 110(3), 406A-406A. https://doi.org/10.1016/j.bpj.2015.11.2194
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
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
Sinning, S., Said, S., Malinauskaite, L., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B. & Nissen, P. (2016). The molecular mechanism for overcoming the rate-limiting step in monoamine neurotransmitter transport. Poster session presented at Gordon Research Conferenc, Barga, Italy.
Sinning, S., Said, S., Malinauskaite, L., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B. & Nissen, P. (2016). The molecular mechanism for overcoming the rate-limiting step in monoamine neurotransmitter transport. Poster session presented at 9th SFB35 Symposium, Wien, Austria.
Said, S., Malinauskaite, L., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B., Nissen, P. & Sinning, S. (2016). The molecular mechanism for overcoming the ratelimiting step in monoamine neurotransmitter transport. Poster session presented at Årsmøde for Dansk Selskab for Farmakologi, Toksikologi og Medicinalkemi, Sandbjerg, Denmark.
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
Andersen, J., Ladefoged, L. K., Wang, D., Kristensen, T. N. B., Bang-Andersen, B., Kristensen, A. S., Schiøtt, B. & Stromgaard, K. (2015). Binding of the Multimodal Antidepressant Drug Vortioxetine to the Human Serotonin Transporter. ACS Chemical Neuroscience, 6(11), 1892-1900. https://doi.org/10.1021/acschemneuro.5b00225
Søndergaard, S., Aznauryan, M., Haustrup, E. K., Schiøtt, B., Birkedal, V. & Corry, B. (2015). Dynamics of Fluorescent Dyes Attached to G-Quadruplex DNA and their Effect on FRET Experiments. ChemPhysChem, 16(12), 2562-2570. https://doi.org/10.1002/cphc.201500271

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Revised 13.06.2024