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Institut for Kemi

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Stanchev, S., Jensen, F., Hinkov, A., Atanasov, V., Genova-Kalou, P., Argirova, R. & Manolov, I. (2011). Synthesis and inhibiting activity of some 4-hydroxycoumarin derivatives on HIV-1 protease. ISRN Pharmaceutics. https://doi.org/10.5402/2011/137637

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

Palmer, D. S., Sergiievskyi, V. P., Jensen, F. & Fedorov, M. V. (2010). Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model. Journal of Chemical Physics, 133, 044104-1 - 044104-11.

Jensen, F. (2010). An Atomic Counterpoise Method for Estimating Inter- and Intra-molecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation, 6, 100-108.

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

Jensen, F. (2010). Describing Anions by Density Functional Theory: Fractional Electron Affinity. Journal of Chemical Theory and Computation, 6(9), 2726-2735.

Andersen, N. K., Chandak, N., Brulikova, L., Kumar, P., Jensen, M. D., Jensen, F., Sharma, P. K. & Poul, N. (2010). Efficient RNA-targeting by the Introduction of Aromatic Stacking in the Duplex Major Groove via 5-(1-phenyl-1,2,3-triazol-4-yl)-2'-deoxyuridines. Bioorganic & Medicinal Chemistry, 18, 4702-4710.

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.

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.

Svendsen, H., Overgaard, J., Chevallier, M. A., Collet, E., Chen, Y-S., Jensen, F. & Iversen, B. B. (2010). Photomagnetic Switching of Heterometallic Complexes [M(dmf)(4)(H2O)(3)(mu-CN)Fe(CN)(5)]center dot H2O (M = Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory. Chemistry: A European Journal, 16, 7215-7223.

Jensen, F. (2010). The Optimum Contraction of Basis Sets for Calculating Spin-Spin Coupling Constants. Theoretical Chemistry Accounts, 126, 371-382. https://doi.org/10.1007/s00214-009-0699-5

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.

Madsen, S. & Jensen, F. (2009). A Comparison of Algorithms for Large-Scale Constrained Optimization. Theoretical Chemistry Accounts, 123, 477-485.

Pedersen, C. T., Jensen, F. & Flammang, R. (2009). Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas. Australian Journal of Chemistry, (62), 69-74. https://doi.org/10.1071/CH08406

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.

Bakalova, A., Varbanov, H., Stanchev, S., Ivanov, D. & Jensen, F. (2009). DFT Study of the Structure and Spectral Behavior of new Pt(II) Complexes with 5-methyl-5(4-pyridyl)hydantoin. International Journal of Quantum Chemistry, 109, 826-836.

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.

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

Hansen, M. B., Jensen, H. J. A. & Jensen, F. (2009). Modelling enzymatic transition states by force field methods. International Journal of Quantum Chemistry, (109), 373-383. https://doi.org/10.1002/qua.21782

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Revideret 09.06.2022