Department of Chemistry

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 Department of Chemistry Research Research areas and groups Theoretical chemistry Biomodelling Publications

Publications

Papers

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Schiøtt, B., Celik, L. & Lund, J. D. D. (2007). Conformational dynamics of the estrogen receptor a: Influence of binding site structure on ptotein dynamics and biological function studied by MD simulations. Biochemistry, 46, 1743-1758.
Rasmussen, B. S., Pedersen, J. M., Sørensen, J., Egebjerg, J., Schiøtt, B., Mortensen, K. K. & Skrydstrup, T. (2007). Enantioselective Proteins: Selection, Binding Studies and Molecular Modeling of Antibodies with Affinity towards Hydrophobic BINOL Derivatives. ChemBioChem, 8(16), 1974-1980. https://doi.org/10.1002/cbic.200700295
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 presented at  5th iNANO Annual Meeting.
Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session presented at iNANO Autumn School.
Sinning, S., Christensen, H. S., Boye, S. V., Thingaard, J., Wiborg, O., Schiøtt, B. & Bols, M. (2007). QSAR studies and pharmacophore identification for acrylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter. Bioorganic & Medicinal Chemistry, 15, 5262-5274. http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TF8-4NP97YG-1&_user=10&_coverDate=08%2F01%2F2007&_rdoc=1&_fmt=high&_orig=gateway&_origin=gateway&_sort=d&_docanchor=&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e8a47e7dd2ba3f9d84d87fb2e924327&searchtype=a
Christensen, H. S., Boye, S. V., Thinggaard, J., Sinning, S., Wiborg, O., Schiøtt, B. & Bols, M. (2007). QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter. Bioorganic and Medicinal Chemistry, 15(15), 5262-5274. https://doi.org/10.1016/j.bmc.2007.05.015
Schiøtt, B., Sørensen, J., Clausen, H. F., Overgaard, J. & Poulsen, R. D. (2007). Short strong hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-naphtalene - An outlier to current hydrogen bonding theory? Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 345-351. https://doi.org/10.1021/jp0643395
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
Sørensen, J., Hamelberg, D., Schiøtt, H. B. & McCammon, J. A. (2007). Using Molecular Dynamics to Investigate Properties of Fibrillating Proteins. Poster session presented at Novo Scholarship Symposium, Bagsværd, Denmark.
Sørensen, J., Hamelberg, D., Schiøtt, H. B. & McCammon, J. A. (2007). Using Molecular Dynamics to Investigate Properties of Transthyretin. Poster session presented at 5th Annual iNANO Symposium, Århus, Denmark.
Sinning, S., Severinsen, K., Hansen, C. G., Celik, L., Musgaard, M., Koldsø, H., Schiøtt, B., Rosenberg, R. & Wiborg, O. (2006). An experimentally supported homology model for the antidepressant binding site on the human serotonin transporter: Poster. In 2006 Neuroscience Meeting Planner (Vol. 531.6/E24)
Schiøtt, B., Celik, L., Sinning, S. & Wiborg, O. (2006). Binding of Serotonin in a Homology Model of the Serotonin Transporter. Poster session presented at 1st European Chemistry Congress, Budapest, Hungary.
Sinning, S., Celik, L., Severinsen, K., Hansen, C. G., Wiborg, O. & Schiøtt, B. (2006). Homology modeling of the human serotonin transporter structure and the substrate binding site. In 2006 Neuroscience Meeting Planner (Vol. 531.7/E25)
Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low density lipoprotein receptor family by a peptide isolated from a phage displayed library. Biochemical Journal, 399, 387-396.
Jensen, J. K., Malmendal, A., Schiøtt, B., Skeldal, S., Pedersen, K. E., Celik, L., Nielsen, N. C., Andreasen, P. A. & Wind, T. (2006). Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low-density-lipoprotein receptor family by a peptide isolated from a phage display library. Biochemical Journal, 399(3), 387-96. https://doi.org/10.1042/BJ20060533
Schiøtt, B., Celik, L. & Lund, J. D. D. (2006). Molecular Dynamics Simulations of the Estrogen Receptor α. Poster session presented at International Society of QuantumBiology and  Pharmacology. 6th Presidents Meeting., Strassbourg, France.
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 presented at Annual Meeting of the "Cancer Degradome", København, Denmark.
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 presented at World Association of Theoretically Oriented Chemists, world congress, Cape Town, South Africa.
Schiøtt, B., Lie, M. A., Celik, L. & Jørgensen, K. A. (2005). Cofactor Activation and Substrate Binding in Pyruvate Decarboxylase. Insights into the Reaction Mechanism from Molecular Dynamics Simulations. Biochemistry, 44(45), 14792-14806.
Halland, N., Lie, M. A., Jensen, A. K. K., Schiøtt, B. & Jørgensen, K. A. (2005). Mechanistic Insight Into the 2,5-Diphenylpyrrolidine Catalyzed Enantioselctive &alpha-Chlorination of Aldehydes. Chemistry: A European Journal, 11, 7083.
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 presented at XVIth International Conference "Horizons in Hydrogen Bond Research", Roskilde, Denmark.
Schiøtt, B. (2004). On the Possible Involvement of Collective Domain Movement in the Catalytic Reaction of Soluble Epoxide Hydrolase. Int. J. Qantum. Chem., 99.
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.
Schiøtt, B. (2004). The Influence of Solvation on the Asp-His Interaction in Subtilisins. Insights from a Density Functional Theory Study. Chemical Communications, 498-499.
Overgaard, J., Larsen, F. K., Schiøtt, B. & Iversen, B. B. (2003). Electron Density Distributions of Redox Active Mixed Valence Carboxylate Bridged Trinuclear Iron Complexes. Journal of the American Chemical Society, 125, 11088-11099.

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Revised 13.06.2024