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Ingólfsson, H. I., Bhatia, H., Zeppelin, T., Bennett, W. F. D., Carpenter, K. A., Hsu, P. C., Dharuman, G., Bremer, P. T., Schiøtt, B., Lightstone, F. C. & Carpenter, T. S. (2020). Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity. The journal of physical chemistry. B, 124(36), 7819-7829. https://doi.org/10.1021/acs.jpcb.0c03368

Kjær, C., Hansson, R. F., Hedberg, C., Jensen, F., Jensen, H. H. & Nielsen, S. B. (2020). Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives. Physical Chemistry Chemical Physics, 22(17), 9210-9215. https://doi.org/10.1039/d0cp00453g

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), [063125]. https://doi.org/10.1103/PhysRevA.102.063125

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

Alijanvand, S. H., Christensen, M. H., Christiansen, G., Harikandei, K. B., Salehi, P., Schiøtt, B., Moosavi-Movahedi, A. A. & Otzen, D. E. (2020). Novel noscapine derivatives stabilize the native state of insulin against fibrillation. International Journal of Biological Macromolecules, 147, 98-108. https://doi.org/10.1016/j.ijbiomac.2020.01.061

Poier, P. P. & Jensen, F. (2020). Polarizable charges in a generalized Born reaction potential. The Journal of Chemical Physics, 153(2), [024111]. https://doi.org/10.1063/5.0012022

Viegas, L. S. P. & Jensen, F. (2020). Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach. The journal of physical chemistry. A, 124(17), 3460-3470. https://doi.org/10.1021/acs.jpca.0c02911

Oliva, F., Flores-Canales, J. C., Pieraccini, S., Morelli, C. F., Sironi, M. & Schiøtt, B. (2020). Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics. Journal of Physical Chemistry B, 124(45), 10104-10116. https://doi.org/10.1021/acs.jpcb.0c06907

Bengtsen, T., Holm, V. L., Kjølbye, L. R., Midtgaard, S. R., Johansen, N. T., Tesei, G., Bottaro, S., Schiøtt, B., Arleth, L. & Lindorff-Larsen, K. (2020). Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations. eLife, 9, [e56518]. https://doi.org/10.7554/eLife.56518

Triki, H., Nagy, B., Overgaard, J., Jensen, F. & Kamoun, S. (2020). Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex. Structural Chemistry, 31(1), 103-114. https://doi.org/10.1007/s11224-019-01380-3

Madsen, M. M., Jensen, F. & Thøgersen, J. (2020). The primary photo-dissociation dynamics of amino acids in aqueous solution: Breaking the C_α-bond. Physical Chemistry Chemical Physics, 22(4), 2307-2318. https://doi.org/10.1039/c9cp05836b

Munro, L., Ladefoged, L. K., Padmanathan, V., Andersen, S., Schiøtt, B. & Kristensen, A. S. (2019). Conformational changes in the 5-HT_3A receptor extracellular domain measured by voltage-clamp fluorometry. Molecular Pharmacology, 96(6), 720-734. https://doi.org/10.1124/mol.119.116657

Poier, P. P. & Jensen, F. (2019). Describing Molecular Polarizability by a Bond Capacity Model. Journal of Chemical Theory and Computation, 15(5), 3093-3107. https://doi.org/10.1021/acs.jctc.8b01215

Poier, P. P. & Jensen, F. (2019). Including implicit solvation in the bond capacity polarization model. Journal of Chemical Physics, 151(11), [114118]. https://doi.org/10.1063/1.5120873

Poier, P. P., Lagardère, L., Piquemal, J. P. & Jensen, F. (2019). Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model. Journal of Chemical Theory and Computation, 15(11), 6213-6224. https://doi.org/10.1021/acs.jctc.9b00721

Thøgersen, L. K. L., Schiøtt, B., Munro, L. J. & Kristensen, A. S. (2019). Molecular Insight into the Agonist Properties of the Multimodal Antidepressant Vortioxetine in Human 5-HT3A Receptors. 479A. https://www.cell.com/biophysj/pdf/S0006-3495(18)33851-7.pdf

Kjolbye, L. R., Laustsen, A., Vestergaard, M., Periole, X., De Maria, L., Svendsen, A., Coletta, A. & Schiott, B. (2019). Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling, 59(5), 1977-1987. https://doi.org/10.1021/acs.jcim.8b00857

Ladefoged, L. K., Zeppelin, T. & Schiøtt, B. (2019). Molecular modeling of neurological membrane proteins − from binding sites to synapses. Neuroscience Letters, 700, 38-49. https://doi.org/10.1016/j.neulet.2018.05.034

Ambroise, M. A. & Jensen, F. (2019). Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach. Journal of Chemical Theory and Computation, 15(1), 325-337. https://doi.org/10.1021/acs.jctc.8b01071

Jakobsen, P. & Jensen, F. (2019). Probing basis set requirements for calculating hyperfine coupling constants. Journal of Chemical Physics, 151(17), [174107]. https://doi.org/10.1063/1.5128286

Christensen, M. & Schiøtt, B. (2019). Revealing a Dual Role of Ganglioside Lipids in the Aggregation of Membrane-Associated Islet Amyloid Polypeptide. Journal of Membrane Biology, 252(4-5), 343-356. https://doi.org/10.1007/s00232-019-00074-5

Vestergaard, M., Berglund, N. A., Hsu, P. C., Song, C., Koldsø, H., Schiøtt, B. & Sansom, M. S. P. (2019). Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids. ACS Omega, 4(20), 18889-18899. https://doi.org/10.1021/acsomega.9b02949

Zeppelin, T., Ladefoged, L. K., Sinning, S. & Schiøtt, B. (2019). Substrate and inhibitor binding to the serotonin transporter: Insights from computational, crystallographic, and functional studies. Neuropharmacology, 161, [107548]. https://doi.org/10.1016/j.neuropharm.2019.02.030

Madsen, M. M., Jensen, F., Jensen, S. K. & Thøgersen, J. (2019). The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation. Physical Chemistry Chemical Physics, 21(14), 7358-7366. https://doi.org/10.1039/c8cp07621a

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

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Posters

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Koldsø, H., Musgaard, M., Celik, L., Sinning, S., Severinsen, K., Vinberg, K. A., Wiborg, O. & Schiøtt, H. B. (2007). Binding of Antidepressants and Psycostimulants in the Human Serotonin Transporter. Poster session præsenteret ved iNANO Autumn School 2007.

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. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session præsenteret ved iNANO Autumn School.

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.

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.

Schiøtt, B., Celik, L., Sinning, S. & Wiborg, O. (2006). Binding of Serotonin in a Homology Model of the Serotonin Transporter. Poster session præsenteret ved 1st European Chemistry Congress, Budapest, Ungarn.

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.

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.

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.

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.

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Revideret 09.06.2022