Find

For students
For PhDs
For employees

Department of Chemistry

Publications

Papers

Sort by: Date | Author | Title

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. Article 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-HT_3A 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, Article 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), Article 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), Article 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), Article 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), 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. The Journal of Physical Chemistry Part B, 120(40), 10453-10462. https://doi.org/10.1021/acs.jpcb.6b07491

Displaying results 26 to 50 out of 168

2

Posters

Sort by: Date | Author | Title

Revised 13.06.2024