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Institut for Kemi

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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

Besenbacher, F., Jensen, F., Lægsgaard, E., Mortensen, K. & Stensgaard, I. (1990). Visualization of the dynamics in surface reconstructions. J. Vac. Sci. Tech., B9, 874.

Jensen, F. (2017). Using valence bond methods to estimate intramolecular basis set superposition errors. Journal of Chemical Physics, 146(18), [184109]. https://doi.org/10.1063/1.4983229

Jensen, F. (2003). Using force fields methods for locating transition structures. Journal of Chemical Physics, 119(17), 8804-8808. https://doi.org/10.1063/1.1613931

Jensen, F. (2022). Using atomic charges to model molecular polarization. Physical Chemistry Chemical Physics, 24(4), 1926-1943. https://doi.org/10.1039/d1cp03542h

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

Jensen, F. (2014). Unifying general and segmented contracted basis sets. Segmented polarization consistent basis sets. Journal of Chemical Theory and Computation, 10(3), 1074-1085. https://doi.org/10.1021/ct401026a

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

Nygaard, S., Hansen, S. W., Huffman, J. C., Jensen, F., Flood, A. H. & Jeppesen, J. O. (2007). Two Classes of Alongside Charge-transfer Interactions Defined in One [2]Catenane. Journal of the American Chemical Society, (129), 7354-7363. https://doi.org/10.1021/ja069047w

Bregnhøj, M., Strunge, K., Sørensen, R. J., Ströbele, M., Hummel, T., Meyer, H. J., Jensen, F. & Ogilby, P. R. (2019). Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV. Journal of Physical Chemistry A, 123(9), 1730-1739. https://doi.org/10.1021/acs.jpca.9b00541

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.

Vance, R. L., Rondan, N. G., Houk, K. N., Jensen, F., Borden, W. T., Komornicki, A. & Wimmer, E. (1988). Transition structures for the Claisen rearrangement. Journal of the American Chemical Society, 110(7), 2314-2315. https://doi.org/10.1021/ja00215a059

Jensen, F. & Norrby, P-O. (2003). Transition states from empirical force fields. Theoretical Chemistry Accounts, 109(1), 1-7. https://doi.org/10.1007/s00214-002-0382-6

Jensen, F. (1994). Transition Structure Modeling by Intersecting Potential Energy Surfaces. Journal of Computational Chemistry, 15, 1199-1216. https://doi.org/10.1002/jcc.540151103

Glad, S. S. & Jensen, F. (1997). Transition State Looseness and α-Secondary Kinetic Isotope Effects. Journal of American Chemical Society, 119, 227-232.

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

Zubarev, R. A., Haselmann, K. F., Budnik, B., Kjeldsen, F. & Jensen, F. (2002). Towards an understanding of the mechanism of electron-capture dissociation: A historical perspective and modern ideas. European Journal of Mass Spectrometry, 8(5), 337-349. https://doi.org/10.1255/ejms.517

Andersen, O. J., Grouleff, J., Needham, P., Walker, R. C. & Jensen, F. (2015). Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(46), 14594-14603. https://doi.org/10.1021/acs.jpcb.5b07816

Dnestryan, A. I., Tolstikhin, O. I., Jensen, F. & Madsen, L. B. (2019). Torsional effects in strong-field ionization of molecules. Physical Review Research , 1(2), [023018]. https://doi.org/10.1103/PhysRevResearch.1.023018

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

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Posters

Sortér efter: Dato | Forfatter | Titel

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

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 ved 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 ved Gordon Research Conferenc, Barga, Italien.

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 ved 9th SFB35 Symposium, Wien, Østrig.

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 ved 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 ved 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 ved SFB-Symposium 08, Vienna, Østrig.

Musgaard, M. & Schiøtt, H. B. (2008). P-Type ATPases - the Catalytic Cycle. Poster session præsenteret ved 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 ved 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 ved 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 ved iNANO Autumn School.

Schiøtt, B., Celik, L. & Lund, J. D. D. (2006). Molecular Dynamics Simulations of the Estrogen Receptor α. Poster session præsenteret ved 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 ved 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 ved 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 ved 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 ved 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 ved 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 ved 5th iNANO Annual Meeting.

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 ved ISQBP President's Meeting, Ascona, Schweiz.

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 ved Biophysical Society Annual Meeting, Long Beach, USA.

Koldsø, H., Celik, L. & Schiøtt, H. B. (2008). Homology Modelling of the Human Serotonin Transporter. Poster session præsenteret ved 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 ved 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 ved 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 ved World Association of Theoretically Oriented Chemists, world congress, Cape Town, Sydafrika.

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Revideret 09.06.2022