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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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
Bavnhøj, L., Paulsen, P. A., Flores-Canales, J. C., Schiøtt, B. & Pedersen, B. P. (2021). Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H+ symporter STP10. Nature Plants, 7(10), 1409-1419. https://doi.org/10.1038/s41477-021-00992-0
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
Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session presented at iNANO Autumn School.
Schiøtt, B., Celik, L. & Lund, J. D. D. (2006). Molecular Dynamics Simulations of the Estrogen Receptor α. Poster session presented at International Society of QuantumBiology and  Pharmacology. 6th Presidents Meeting., Strassbourg, France.
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 12th International ATPase Conference. Na,K-ATPase and Related Transport ATPases of P-type: Structures, Mechanisms, and Roles in Health and Disease, Aarhus, Denmark.
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
Kraft, J. F., Lie, M. A. & Schiøtt, H. B. (2009). Molecular Docking Simulations: Improvement of methodologies for membrane proteins. Poster session presented at iNANO autumn school 2007.
Andersen, J., Stuhr-Hansen, N., Zachariassen, L. G., Koldsø, H., Schiøtt, B., Strømgaard, K. & Kristensen, A. S. (2014). Molecular basis for selective serotonin reuptake inhibition by the antidepressant agent fluoxetine (Prozac). Molecular Pharmacology, 85(5), 703-714. https://doi.org/10.1124/mol.113.091249
Kraft, J. F., Vestergaard, M., Schiøtt, B. & Thøgersen, L. (2012). Modeling the Self-assembly and Stability of DHPC Micelles using Atomic Resolution and Coarse Grained MD Simulations. Journal of Chemical Theory and Computation, 8(5), 1556–1569. https://doi.org/10.1021/ct200921u
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
Halland, N., Lie, M. A., Jensen, A. K. K., Schiøtt, B. & Jørgensen, K. A. (2005). Mechanistic Insight Into the 2,5-Diphenylpyrrolidine Catalyzed Enantioselctive &alpha-Chlorination of Aldehydes. Chemistry: A European Journal, 11, 7083.
Zeppelin, T., Periole, X. & Schiott, B. (2017). Mapping Cholesterol Binding Sites on the Human Dopamine Trapnsporter. Biophysical Journal, 112(3), 339A-339A.
Kjølbye, L. R., Sørensen, L., Yan, J., Berglund, N. A., Ferkinghoff-Borg, J., Robinson, C. V. & Schiøtt, B. (2022). Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P2 Lipids. Journal of Chemical Information and Modeling, 62(24), 6788-6802. https://doi.org/10.1021/acs.jcim.2c00635
Hansen, S. K., Vestergaard, M., Thøgersen, L., Schiøtt, B., Nielsen, N. C. & Vosegaard, T. (2014). Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 118(19), 5119-5129. https://doi.org/10.1021/jp5000304
Koldsø, H., Autzen, H. E., Grouleff, J. & Schiøtt, B. (2013). Ligand induced conformational changes of the human serotonin transporter revealed by molecular dynamics simulations. PLoS One, 8(6), Article e63635. https://doi.org/10.1371/journal.pone.0063635
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
Severinsen, K., Koldsø, H., T Møller, P., Schiøtt, B., Rudnick, G. & Sinning, S. (2010). Konformationsændringer i serotonintransporteren som basis for effektiv binding af antidepressiva. Poster session presented at Psykiatriens 5. Forskningsdag, Risskov, Denmark.
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.
Severinsen, K., Koldsø, H., Rosenberg, R., Schiøtt, B., Rudnick, G., Wiborg, O. & Sinning, S. (2010). Key residues controlling conformational transitions in the human serotonin transporter. Poster session presented at Gordon Research Conference.
Schiøtt, B. & Skeby, K. K. (2013). JACS Cover Art Podcast #46. Pictures, Video and sound recordings (digital), American Chemical Society. http://pubs.acs.org/JACSbeta/coverartpodcasts/index.html
Arad, E., Pedersen, K. B., Malka, O., Mambram Kunnath, S., Golan, N., Aibinder, P., Schiøtt, B., Rapaport, H., Landau, M. & Jelinek, R. (2023). Staphylococcus aureus functional amyloids catalyze degradation of β-lactam antibiotics. Nature Communications, 14(1), Article 8198. https://doi.org/10.1038/s41467-023-43624-1
Bublitz, M., Musgaard, M., Poulsen, H., Thøgersen, L., Olesen, C., Schiøtt, B., Morth, P., Møller, J. V. & Nissen, P. (2013). Ion Pathways in the Sarcoplasmic Reticulum Ca2+-ATPase. Journal of Biological Chemistry, 288, 10759-10765. https://doi.org/10.1074/jbc.R112.436550
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
Saeed, K. H., Strunge, K., Pedersen, K. B., Truelsen, S. F., Christensen, S. M., Olsen, L., Schiøtt, B. & Weidner, T. (2024). Investigating Lipase/Stain Interactions: Determining Interfacial Protein Conformation with Surface Spectroscopy. The journal of physical chemistry. B, 128(34), 8162-8169. https://doi.org/10.1021/acs.jpcb.4c03173

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Revised 13.06.2024