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Papers

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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

Hansen, T. K., Jorgensen, T., Jensen, F., Thygesen, P. H., Christiansen, K., Hursthouse, M. B., Harman, M. E., Malik, M. A., Girmay, B., Underbill, A. E., Begtrup, M., Kilburn, J. D., Belmore, K., Roepstorff, P. & Becher, J. (1993). Crown ether annelated tetrathiafulvalenes. 2. Journal of Organic Chemistry, 58(6), 1359-1366. https://doi.org/10.1021/jo00058a013

Hansen, T. K., Lakshmikantham, M. V., Cave, M. P., Niziurski-Mann, R. E., Jensen, F. & Becher, J. (1992). New Extended π-Electron Donors. Tetrathiafulvalene Systems with Heterocyclic Spacer Groups. Journal of American Chemical Society, 114, 5035-5039. https://doi.org/10.1021/ja00039a013

Hansen, S. K., Vestergaard, M., Thøgersen, L., Schiøtt, B., Nielsen, N. C. & Vosegaard, T. (2014). Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 118(19), 5119-5129. https://doi.org/10.1021/jp5000304

Halskov, K. S., Johansen, T. K., Davis, R., Hoff Steurer, M. M., Jensen, F. & Jørgensen, K. A. (2012). Cross-trienamines in Asymmetric Organocatalysis. Journal of the American Chemical Society, 134(31), 12943-12946. https://doi.org/10.1021/ja3068269

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.

Grouleff, J. & Jensen, F. (2011). Searching Peptide Conformational Space. Journal of Chemical Theory and Computation, 7(6), 1783-1790. https://doi.org/10.1021/ct200161e

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

Grouleff, J., Sondergaard, S., Koldso, H. & Schiott, B. (2015). Properties of an Inward-Facing State of LeuT: Conformational Stability and Substrate Release. Biophysical Journal, 108(6), 1390-1399. https://doi.org/10.1016/j.bpj.2015.02.010

Grouleff, J., Ladefoged, L. K., Koldso, H. & Schiott, B. (2015). Monoamine transporters: insights from molecular dynamics simulations. Frontiers in Pharmacology, 6, [235]. https://doi.org/10.3389/fphar.2015.00235

Grouleff, J., Irudayam, S. J., Skeby, K. K. & Schiøtt, B. (2015). The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. B B A - Biomembranes, 1848(9), 1783-1795. https://doi.org/10.1016/j.bbamem.2015.03.029

Grouleff, J., Koldsø, H., Miao, Y. & Schiøtt, B. (2017). Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. ACS Chemical Neuroscience, 8(3), 619-628. https://doi.org/10.1021/acschemneuro.6b00359

Greer, A., Jensen, F. & Clennan, E. L. (1996). Ring Strain Effect of the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen. Journal of Organic Chemistry, 61(12), 4107-4110. https://doi.org/10.1021/jo9600114

Greer, A., Chen, M-F., Jensen, F. & Clennan, E. L. (1997). Experimental and ab Initio Computational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives. Journal of American Chemical Society, 119, 4380-4387. https://doi.org/10.1021/ja964295l

Glad, S. S. & Jensen, F. (1997). Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems. Journal of Organic Chemistry, 62(2), 253-260. https://doi.org/10.1021/jo9618379

Glad, S. S. & Jensen, F. (1996). Basis set and correlation effects on transition state geometries and kinetic isotope effects. Journal of Physical Chemistry, 100(42), 16892-16898. https://doi.org/10.1021/jp961559h

Glad, S. S. & Jensen, F. (1994). Inference of transition state geometries from kinetic isotope effects: An ab initio study of an E2 model system. Journal of the American Chemical Society, 116(20), 9302-9310. https://doi.org/10.1021/ja00099a056

Glad, S. S. & Jensen, F. (1994). Ab Initio Study of the Nucleophilic Ring Opening of Ethylene Oxide. Connection Between Secondary Isotope Effects and Transition Structures. Journal of the Chemical Society, Perkin Transactions 2, 2, 871-876. https://doi.org/10.1039/P29940000871

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

Geertsen, J., Jensen, F. & Scuseria, G. E. (1989). The calculation of electric dipole moments from the polarization propagator. Theory and application. Journal of Chemical Physics, 91(1), 364-367. https://doi.org/10.1063/1.457468

Gadegaard, A. R., Thøgersen, J., Jensen, S. K., Nielsen, J. B., Jena, N. K., Odelius, M., Jensen, F. & Keiding, S. R. (2014). Spectroscopy and picosecond dynamics of aqueous NO₂. Journal of Chemical Physics, 141(6), [064310]. https://doi.org/10.1063/1.4892342

Fujise, H., Uemura, M., Hasegawa, H., Ikeya, D., Matsuda, A., Morishita, T., Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Hishikawa, A. (2022). Helicity-dependent dissociative tunneling ionization of CF₄ in multicycle circularly polarized intense laser fields. Physical Chemistry Chemical Physics, 24(15), 8962-8969. https://doi.org/10.1039/d1cp05858d

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

Flinker, M., Lopez, S., Nielsen, D. U., Daasbjerg, K., Jensen, F. & Skrydstrup, T. (2017). Experimental and Theoretical Studies on the Reduction of CO₂ to CO with Chloro(methyl)disilane Components from the Direct Process. SYNLETT: Accounts and Rapid Communications in Chemical Synthesis, 28(18), 2439-2444. https://doi.org/10.1055/s-0036-1590840

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.

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Revised 04.01.2023