Publikationer

Artikler

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

Severinsen, K., Kraft, J. F., Koldsø, H., Vinberg, K. A., Rothman, R. B., Partilla, J. S., Wiborg, O., Blough, B., Schiøtt, B. & Sinning, S. (2012). Binding of the Amphetamine-like 1-Phenyl-piperazine to Monoamine Transporters. ACS Chemical Neuroscience, 3(9), 693-705. https://doi.org/10.1021/cn300040f

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

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

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

Martens, P., Autzen, H. E., Schiøtt, B. & Sinning, S. (2011). Anti-afhængighedsstoffet Ibogains binding til serotonintransporteren. Poster session præsenteret på Psykiatriens 6. Forskningsdag, Risskov, 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.

Sørensen, J., Palmer, D. S., Qvist, K. B. & Schiøtt, B. (2011). Initial Stage of Cheese Production: A Molecular Modeling Study of Bovine and Camel Chymosin Complexed with Peptides from the Chymosin-Sensitive Region of κ-Casein. Journal of Agricultural and Food Chemistry, 59(10), 5636-47. https://doi.org/10.1021/jf104898w

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.

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

Sonntag, Y., Musgaard, M., Olesen, C., Schiøtt, B., Møller, J. V., Nissen, P. & Thøgersen, L. (2011). Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes. Nature Communications, 2, 304. https://doi.org/10.1038/ncomms1307

Sørensen, J., Periole, X., Skeby, K. K., Marrink, S.-J. & Schiøtt, B. (2011). Protofibrillar assembly towards the formation of amyloid fibrils. The Journal of Physical Chemistry Letters, 2(19), 2385–2390. https://doi.org/10.1021/jz2010094

Musgaard, M., Thøgersen, L. & Schiøtt, B. (2011). Protonation States of Important Acidic Residues in the Central Ca²⁺ Ion Binding Sites of the Ca²⁺-ATPase: A Molecular Modeling Study. Biochemistry, 50(51), 11109-11120. https://doi.org/10.1021/bi201164b

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

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

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

Sinning, S., Musgaard, M., Jensen, M., Severinsen, K., Celik, L., Koldsoe, H., Meyer, T., Bols, M., Jensen, H. H., Schiøtt, H. B. & Wiborg, O. (2010). Binding and Orientation of Tricyclic Antidepressants within the Central Substrate Site of the Human Serotonin Transporter. Journal of Biological Chemistry, 285(11), 8363-8374. https://doi.org/10.1074/jbc.M109.045401

Palmer, D. S., Christensen, A. U., Sørensen, J., Celik, L., Qvist, K. B. & Schiøtt, H. B. (2010). Bovine Chymosin: A Computational Study of Recognition and Binding of Bovine κ-Casein. Biochemistry, 49, 2563–2573. https://doi.org/10.1021/bi902193u

Skovstrup, S., Hansen, S. G., Skrydstrup, T. & Schiøtt, B. (2010). Conformational Flexibility of Chitosan: A Molecular Modeling Study. Biomacromolecules, 11(11), 3196-3207. https://doi.org/10.1021/bm100736w

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.

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.

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

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.

Taaning, R. H., Lindsay, K., Schiøtt, H. B., Daasbjerg, K. & Skrydstrup, T. (2009). C-N Bond Rotation in N-Acyl Oxazolidinones as the Controlling Factor in Their SmI₂-Promoted Coupling to Acrylamides. Journal of the American Chemical Society, 131, 10253-10262.

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.

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Taaning, R. H., Lindsay, K. B., Schiøtt, B., Daasbjerg, K., Skrydstrup, T. & Taaning, R. H. (2009). Importance of C-N bond rotation in N-acyl oxazolidinones in their SmI2-promoted coupling to acrylamides. Journal of the American Chemical Society, 131(29), 10253-62. https://doi.org/10.1021/ja903401y

Dittmer, J., Thøgersen, L., Underhaug, J., Bertelsen, K., Vosegaard, T., Pedersen, J. M., Schiøtt, H. B., Tajkhorshid, E., Skrydstrup, T. & Nielsen, N. C. (2009). Incorporation of Antimicrobial Peptides into Membranes: A Combined Liquid-State NMR and Molecular Dynamics Study of Alamethicin in DMPC/DHPC Bicelles. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 113(19), 6928-6937. https://doi.org/10.1021/jp811494p

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.

Yatime, L., Buch-Pedersen, M. J., Musgaard, M., Morth, J. P., Winther, A.-M. L., Pedersen, B. P., Olesen, C. E., Andersen, J. P., Vilsen, B., Schiøtt, H. B., Palmgren, M., Møller, J. V., Nissen, P. & Fedosova, N. (2009). P-type ATPases as drug targets: Tools for medicine and science. B B A - Bioenergetics, 1787(4), 207-20.

Bertelsen, K., Jensen, B. P., Thøgersen, L., Tajkhorshid, E., Schiøtt, H. B., Skrydstrup, T., Nielsen, N. C. & Vosegaard, T. (2009). Residue-Specific Information about the Dynamics of Antimicrobial Peptides from ¹H−¹⁵N and ²H Solid-State NMR Spectroscopy. Journal of the American Chemical Society, 131(51), 18335–18342. https://doi.org/10.1021/ja908604u

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazine to the human Serotonin Transporter: A computational study. Poster session præsenteret på ISQBP 2008.

Kraft, J. F., Koldsø, H., Sinning, S., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster session præsenteret på EMBO workshop, Paris, Frankrig.

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster session præsenteret på iNANO autumn school 2008.

Musgaard, M., Morth, J. P., Nissen, P. & Schiøtt, H. B. (2008). Binding of Inhibitors to P-type ATPases. Poster session præsenteret på 6th iNANO Annual Meeting, Aarhus, Danmark.

Celik, L., Sinning, S., Severinsen, K., Hansen, C. G., Møller, M. S., Bols, M., Wiborg, O. & Schiøtt, B. (2008). Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation. Journal of the American Chemical Society, 3853-3865.

Schiøtt, B. & Lie, M. A. (2008). DFT Study of Solvation Effects on the Tautomeric Equlibrium and Catalytic Ylide Generation of Thiamin Models. Journal of Computational Chemistry, 29, 1037-1047.

Celik, L., Lund, J. D. D. & Schiøtt, B. (2008). Exploring Interactions of Endocrine Disrupting Compounds with Different Conformations of the Human Estrogen Receptor α. A Molecular Docking Study. Chemical Research in Toxicology, 21(11), 2195-2206. https://doi.org/10.1021/tx800278d

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

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Revideret 13.06.2024

Anna Louise Duncan