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Department of Chemistry

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Papers

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Ladefoged, L. K., Schiøtt, B., Wilson, J. & Amaro, R. (2013). Binding of fluorescent neurotransmitter analogs to the human serotonin transporter explored using molecular mechanics. Poster session presented at Biology & chemistry computational research, San Diego, CA, United States. http://biochemcore.ucsd.edu/

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 (psysical products), 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. Pictures, Video and sound recordings (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. P L o S One, 8(6), Article 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 presented at Psykiatriens 6. Forskningsdag, Risskov, Denmark.

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

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 presented at SFB 35 – Symposium: Transmembrane Transporters in Health and Disease 2011, Vienna, Austria, Wien, Austria.

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

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Revised 13.06.2024