Institut for Kemi

Aarhus Universitets segl

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Koldsø, H., B. Christiansen, A., Sinning, S. & Schiøtt, B. (2013). Comparative Modelling of the Human Monoamine Transporters. ACS Chemical Neuroscience, 4, 295-309. https://doi.org/10.1021/cn300148r
Grouleff, J., Søndergaard, S. & Schiøtt, B. (2013). Conformational Stability and Substrate Translocation: A Computational Study of the Leucine Transporter. Biophysical Journal, 104(2), 407a-408b. https://doi.org/10.1016/j.bpj.2012.11.2272
Schiøtt, B. & Skeby, K. K. (2013). Cover art in JACS, October 9th 2013. 2D/3D (Fysisk produkt), American Chemical Society. http://pubs.acs.org/action/showLargeCover?jcode=jacsat&vol=135&issue=40
Skeby, K. K. & Schiøtt, B. (2013). Dansk studerende rydder forsiden af amerikansk kemi-tidsskrift. Videnskab.dk. http://videnskab.dk/teknologi/dansk-studerende-rydder-forsiden-af-amerikansk-kemi-tidsskrift
Sørensen, J., Palmer, D. S. & Schiøtt, B. (2013). Hot-Spot Mapping the Interactions between Chymosin and Bovine κ-Casein. Journal of Agricultural and Food Chemistry, 61(33), 7949-7959 . https://doi.org/10.1021/jf4021043
Skeby, K. K., Sørensen, J. & Schiøtt, B. (2013). Identification of a Common Binding Mode for Imaging Agents to Amyloid Fibrils from Molecular Dynamics Simulations. Journal of the American Chemical Society, 135(40), 15114–15128. https://doi.org/10.1021/ja405530p
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
Schiøtt, B. & Skeby, K. K. (2013). JACS Cover Art Podcast #46. Billeder, Video- og Lydoptagelser (digital), American Chemical Society. http://pubs.acs.org/JACSbeta/coverartpodcasts/index.html
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), Artikel e63635. https://doi.org/10.1371/journal.pone.0063635
Underhaug, J., Koldsø, H., Runager, K., Nielsen, J. T., Sørensen, C. S., Kristensen, T., Otzen, D., Karring, H., Malmendal, A., Schiøtt, B., Enghild, J. J. & Nielsen, N. C. (2013). Mutation in transforming growth factor beta induced protein associated with granular corneal dystrophy type 1 reduces the proteolytic susceptibility through local structural stabilization. BBA General Subjects, 1834(12), 2812–2822. https://doi.org/10.1016/j.bbapap.2013.10.008
Palmer, D. S., Sørensen, J., Schiøtt, B. & Fedorov, M. V. (2013). Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory. Journal of Chemical Theory and Computation, 9(12), 5706-5717. https://doi.org/10.1021/ct400605x
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

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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. PLoS 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. PLoS Computational Biology, 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.
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

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Revideret 13.06.2024
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Anna Louise Duncan