Publikationer

Artikler

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Khalid, S., Schroeder, C., Bond, P. J. & Duncan, A. L. (2022). What have molecular simulations contributed to understanding of Gram-negative bacterial cell envelopes? Microbiology (United Kingdom), 168(3), Artikel 001165. https://doi.org/10.1099/mic.0.001165

Paulsen, E. S., Villadsen, J., Tenori, E., Liu, H., Bonde, D. F., Lie, M. A., Bublitz, M., Olesen, C., Autzen, H. E., Dach, I., Sehgal, P., Nissen, P., Møller, J. V., Schiøtt, B. & Christensen, SB. (2013). Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. Journal of Medicinal Chemistry, 56(9), 3609-3619. https://doi.org/10.1021/jm4001083

Sørensen, J., Hamelberg, D., Schiøtt, H. B. & McCammon, J. A. (2007). Using Molecular Dynamics to Investigate Properties of Transthyretin. Poster-session præsenteret på 5th Annual iNANO Symposium, Århus, Danmark.

Sørensen, J., Hamelberg, D., Schiøtt, H. B. & McCammon, J. A. (2007). Using Molecular Dynamics to Investigate Properties of Fibrillating Proteins. Poster-session præsenteret på Novo Scholarship Symposium, Bagsværd, Danmark.

Rodgers, J. M., Sørensen, J., de Meyer, F. J.-M., Schiøtt, B. & Smit, B. (2012). Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers Through Computational Calorimetry. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 116(5), 1551-1569. https://doi.org/10.1021/jp207837v

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

Koldsø, H., Noer, P. R., Grouleff, J., Autzen, H. E., Sinning, S. & Schiøtt, B. (2011). Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na⁺ ion release. P L o S Computational Biology (Online), 7(10), e1002246. https://doi.org/10.1371/journal.pcbi.1002246

Koldsø, H., Noer, P., Grouleff, J., Autzen, H. E., Sinning, S. & Schiøtt, B. (2011). Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na(+) ion release. P L o S Computational Biology, 7(10), e1002246. https://doi.org/10.1371/journal.pcbi.1002246

Sinning, S., Severinsen, K., Celik, L., Musgaard, M., Koldsø, H., Schiøtt, H. B., Wiborg, O., Hansen, C. G., Jensen, M. & Jensen, H. H. (2008). Tricykliske antidepressivas binding til den humane serotonin transporter. Abstract fra Psykiatriens 3. Forskningsdag, Risskov, Danmark.

Sinning, S., Severinsen, K., Hansen, C. G., Celik, L., Musgaard, M., Koldsø, H., Jensen, M., Jensen, H. H., Schiøtt, H. B. & Wiborg, O. (2008). Tricyclic antidepressant binding to the human serotonin transporter. Abstract fra Gordon Research Conference, Membrane Transport Proteins, Il Ciocco, Italien.

Musgaard, M., Thøgersen, L., Schiøtt, B. & Tajkhorshid, E. (2012). Tracing Cytoplasmic Ca²⁺ Ion and Water Access Points in the Ca²⁺-ATPase. Biophysical Journal, 102(2), 268-277. https://doi.org/10.1016/j.bpj.2011.12.009

Koldsø, H., Severinsen, K., Tran, TT., Celik, L., Jensen, H. H., Wiborg, O., Schiøtt, B. & Sinning, S. (2010). The two enantiomers of citalopram bind to the human serotonin transporterin reverse orientations. Journal of American Chemical Society, 132(4), 1311-22.

Koldsø, H., Severinsen, K., Tran, T. T., Celik, L., Jensen, H. H., Wiborg, O., Schiøtt, B. & Sinning, S. (2010). The two enantiomers of citalopram bind to the human serotonin transporter in reversed orientations. Journal of the American Chemical Society, 132(4), 1311-22. https://doi.org/10.1021/ja906923j

Kold, D., Dauter, Z., Laustsen, A., M. Brzozowski, A., P. Turkenburg, J., D. Nielsen, A., Koldsø, H., Petersen, E., Schiøtt, B., De Maria, L., S. Wilson, K., Svendsen, A. & Wimmer, R. (2014). Thermodynamic and structural investigation of the specific SDS binding of humicola insolens cutinase. Protein Science, 23(8), 1023-1035. https://doi.org/10.1002/pro.2489

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

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 præsenteret på Årsmøde for Dansk Selskab for Farmakologi, Toksikologi og Medicinalkemi, Sandbjerg, Danmark.

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 præsenteret på Gordon Research Conferenc, Barga, Italien.

Madsen, G. K. H., McIntyre, G. J., Schiøtt, B. & Larsen, F. K. (2007). The Low-Barrier Hydrogen Bond of Deuterated Benzoylacetone Probed by Very Low Temperature Neutron and X-ray Diffraction Studies and Theoretical Calculations. Chemistry: A European Journal, 13, 5539-5547. https://doi.org/10.1002/chem.200601490

Schiøtt, B. (2004). The Influence of Solvation on the Asp-His Interaction in Subtilisins. Insights from a Density Functional Theory Study. Chem. Commun., 498-499.

Grouleff, J., Irudayam, S. J., Skeby, K. K. & Schiøtt, B. (2015). The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. B B A - Biomembranes, 1848(9), 1783-1795. https://doi.org/10.1016/j.bbamem.2015.03.029

Andreasen, M., Skeby, K. K., Zhang, S., Nielsen, E. H., Klausen, L. H., Frahm, H., Christiansen, G., Skrydstrup, T., Dong, M., Schiøtt, B. & Otzen, D. (2014). The Importance of Being Capped: Terminal Capping of an Amyloidogenic Peptide Affects Fibrillation Propensity and Fibril Morphology. Biochemistry, 53(44), 6968-6980. https://doi.org/10.1021/bi500674u

Jackson, V., Hermann, J., Tynan, C. J., Rolfe, D. J., Corey, R. A., Duncan, A. L., Noriega, M., Chu, A., Kalli, A. C., Jones, E. Y., Sansom, M. S. P., Martin-Fernandez, M. L., Seiradake, E. & Chavent, M. (2022). The guidance and adhesion protein FLRT2 dimerizes in cis via dual small-X₃-small transmembrane motifs. Structure, 30(9), 1354-1365. https://doi.org/10.1016/j.str.2022.05.014

Christensen, M., Berglund, N. A. & Schiøtt, B. (2021). The Effect of Cholesterol on Membrane-Bound Islet Amyloid Polypeptide. Frontiers in Molecular Biosciences, 8, Artikel 657946. https://doi.org/10.3389/fmolb.2021.657946

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.

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Schiøtt, B. (2004). The Influence of Solvation on the Asp-His Interaction in Subtilisins. Insights from a Density Functional Theory Study. Chem. Commun., 498-499.

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

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Posters

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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 præsenteret på ISQBP 2008, Ascona, Schweiz.

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 præsenteret på XVIth International Conference "Horizons in Hydrogen Bond Research", Roskilde, Danmark.

Koldsø, H. & Schiøtt, H. B. (2008). Serotonin Binding and Dynamics in the Human Serotonin Transporter. Poster-session præsenteret på SFB-Symposium 08, Vienna, Østrig.

Musgaard, M. & Schiøtt, H. B. (2008). P-Type ATPases - the Catalytic Cycle. Poster-session præsenteret på ISQBP President's Meeting, Ascona, Schweiz.

Severinsen, K., Koldsø, H., Tran, M., Sinning, S., Jensen, H. H., Schiøtt, H. B. & Wiborg, O. (2008). Orientering af S- og R-citalopram i serotonintransporteren - Computermodeller og biokemisk validering. Poster-session præsenteret på Orientering af S- og R-citalopram i serotonintransporteren - Computermodeller og biokemisk validering, Risskov, Danmark.

Dupont, D. M., Hansen, M., Jensen, J. K., Kristiansen, S. K., Mathiasen, L., Pedersen, K. E., Skeldal, S., Wind, T., Malmendal, A., Schiøtt, B., Nielsen, N. C. & Andreasen, P. (2006). Novel conformational probes and activity regulators of plasminogen avtivator inhibitor-1, isolated from phage-displayed disulfide bridge constrained peptide libraries. Poster-session præsenteret på Annual Meeting of the "Cancer Degradome", København, Danmark.

Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster-session præsenteret på iNANO Autumn School.

Schiøtt, B., Celik, L. & Lund, J. D. D. (2006). Molecular Dynamics Simulations of the Estrogen Receptor α. Poster-session præsenteret på International Society of QuantumBiology and Pharmacology. 6th Presidents Meeting., Strassbourg, Frankrig.

Musgaard, M., Thøgersen, L. & Schiøtt, H. B. (2008). Molecular Dynamics Simulations of the E2 Form of the Ca²⁺-ATPase: Preliminary Results. Poster-session præsenteret på 12^th International ATPase Conference. Na,K-ATPase and Related Transport ATPases of P-type: Structures, Mechanisms, and Roles in Health and Disease, Aarhus, Danmark.

Kraft, J. F., Lie, M. A. & Schiøtt, H. B. (2009). Molecular Docking Simulations: Improvement of methodologies for membrane proteins. Poster-session præsenteret på iNANO autumn school 2007.

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 præsenteret på Psykiatriens 5. Forskningsdag, Risskov, Danmark.

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 præsenteret på SFB 35 – Symposium: Transmembrane Transporters in Health and Disease 2011, Vienna, Austria, Wien, Østrig.

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 præsenteret på Gordon Research Conference.

Koldsø, H., Musgaard, M., Celik, L., Sinning, S., Severinsen, K., Hansen, C. G., Wiborg, O. & Schiøtt, H. B. (2007). Insights into Binding of Antidepressants to the Human Serotonin Transporter. Poster-session præsenteret på 5th iNANO Annual Meeting.

Celik, L., Musgaard, M., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How Do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies and Biochemical Validation. Poster-session præsenteret på Biophysical Society Annual Meeting, Long Beach, USA.

Musgaard, M., Celik, L., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies with Biochemical Validation. Poster-session præsenteret på ISQBP President's Meeting, Ascona, Schweiz.

Koldsø, H., Celik, L. & Schiøtt, H. B. (2008). Homology Modelling of the Human Serotonin Transporter. Poster-session præsenteret på 6th iNANO Annual Meeting.

Svane, A. S. P., Sørensen, J., Schiøtt, H. B. & Nielsen, N. C. (2009). Glucagon - A model for amyloid fibril formation. Poster-session præsenteret på 7th Annual iNano Symposium, Århus, Danmark.

Koldsø, H. & Schiøtt, B. (2011). Dynamics, Protein-Ligand Interactions, and Transport Pathway of the human Serotonin Transporter. Poster-session præsenteret på Celebrating Computational Biology: A tribute to Frank Blaney, Oxford, Storbritannien.

Schiøtt, B., Celik, L. & Lie, M. A. (2005). Cofactor Activation and Substrate Binding in Pyruvate Decarboxylase. Insights into the Reaction mechanism from Molecular Dynamics Simulations. Poster-session præsenteret på World Association of Theoretically Oriented Chemists, world congress, Cape Town, Sydafrika.

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Revideret 13.06.2024

Anna Louise Duncan