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Department of Chemistry

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Papers

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Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session presented at iNANO Autumn School.

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.

Musgaard, M., Thøgersen, L. & Schiøtt, H. B. (2008). Molecular Dynamics Simulations of the E2 Form of the Ca²⁺-ATPase: Preliminary Results. Poster session presented at 12^th International ATPase Conference. Na,K-ATPase and Related Transport ATPases of P-type: Structures, Mechanisms, and Roles in Health and Disease, Aarhus, Denmark.

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

Kraft, J. F., Lie, M. A. & Schiøtt, H. B. (2009). Molecular Docking Simulations: Improvement of methodologies for membrane proteins. Poster session presented at iNANO autumn school 2007.

Andersen, J., Stuhr-Hansen, N., Zachariassen, L. G., Koldsø, H., Schiøtt, B., Strømgaard, K. & Kristensen, A. S. (2014). Molecular basis for selective serotonin reuptake inhibition by the antidepressant agent fluoxetine (Prozac). Molecular Pharmacology, 85(5), 703-714. https://doi.org/10.1124/mol.113.091249

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

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

Thorning, F., Jensen, F. & Ogilby, P. R. (2020). Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer. Journal of Physical Chemistry B, 124, 2245-2254. https://doi.org/10.1021/acs.jpcb.0c00807

Olsen, P. T. & Jensen, F. (2003). Modeling chemical reactions for conformationally mobile systems with force field methods. Journal of Chemical Physics, 118(8), 3523-3531. https://doi.org/10.1063/1.1539033

Ladefoged, L. K., Munro, L. J., Juel Pedersen, A., Lummis, S. C. R., Bang-Andersen, B., Balle, T., Schiøtt, B. & Kristensen, A. S. (2018). Modeling and mutational analysis of the binding mode for the multimodal antidepressant drug vortioxetine to the human 5-HT3A receptor. Molecular Pharmacology, 94(6), 1421-1434. https://doi.org/10.1124/mol.118.113530

Bøwadt, S. & Jensen, F. (1989). MNDO calculations on tetrathiafulvalenes. Synthetic Metals, 32(2), 179-190. https://doi.org/10.1016/0379-6779(89)90840-0

Jensen, F. (2018). Method Calibration or Data Fitting? Journal of Chemical Theory and Computation, 14(9), 4651-4661. https://doi.org/10.1021/acs.jctc.8b00477

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.

Kraus, P. M., Mignolet, B., Baykusheva, D., Rupenyan, A., Horný, L., Penka, E. F., Grassi, G., Tolstikhin, O. I., Schneider, J., Jensen, F., Madsen, L. B., Bandrauk, A. D., Remacle, F. & Wörner , H. J. (2015). Measurement and laser control of attosecond charge migration in ionized iodoacetylene. Science, 350(6262), 790-795 . https://doi.org/10.1126/science.aab2160

Zeppelin, T., Periole, X. & Schiott, B. (2017). Mapping Cholesterol Binding Sites on the Human Dopamine Trapnsporter. Biophysical Journal, 112(3), 339A-339A.

Jensen, F. (1995). Locating transition structures by mode following. A comparison of six methods on the Ar Lennard-Jones potential. Journal of Chemical Physics, 102(17), 6706-6718. https://doi.org/10.1063/1.469144

Jensen, F. (1992). Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling. Journal of the American Chemical Society, 114(5), 1596-1603. https://doi.org/10.1021/ja00031a009

Harczuk, I., Nagy, B., Jensen, F., Vahtras, O. & Ågren, H. (2017). Local decomposition of imaginary polarizabilities and dispersion coefficients. Physical Chemistry Chemical Physics, 19(30), 20241-20250. https://doi.org/10.1039/c7cp02399e

Kjølbye, L. R., Sørensen, L., Yan, J., Berglund, N. A., Ferkinghoff-Borg, J., Robinson, C. V. & Schiøtt, B. (2022). Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P₂ Lipids. Journal of Chemical Information and Modeling, 62(24), 6788-6802. https://doi.org/10.1021/acs.jcim.2c00635

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

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

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

Versolato, O. O., Schwarz, M., Hansen, A. K., Gingell, A. D., Windberger, A., Klosowski, L., Ullrich, J., Crespo López-Urrutia, J. R., Jensen, F. & Drewsen, M. (2014). Lifetime measurement of the first vibrationally excited state of MgH⁺ in a cryogenic Paul Trap (CryPTEx). In CPEM Digest (Conference on Precision Electromagnetic Measurements) (pp. 56-57). Article 6898256 Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/CPEM.2014.6898256

Schouder, C. A., Chatterley, A. S., Madsen, L. B., Jensen, F. & Stapelfeldt, H. (2020). Laser-induced Coulomb-explosion imaging of the CS₂ dimer: The effect of non-Coulombic interactions. Physical Review A, 102(6), Article 063125. https://doi.org/10.1103/PhysRevA.102.063125

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Revised 17.04.2023