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Department of Chemistry

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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

Byskov, C. S., Jensen, F., Jørgensen, T. J. D. & Nielsen, S. B. (2014). On the photostability of peptides after selective photoexcitation of the backbone: Prompt versus slow dissociation. Physical Chemistry Chemical Physics, 16(30), 15831-15838. https://doi.org/10.1039/c4cp02015d

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

Jakobsen, S. & Jensen, F. (2014). Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space. Journal of Chemical Theory and Computation, 10(12), 5493-5504. https://doi.org/10.1021/ct500803r

Andreasen, M., Skeby, K. K., Zhang, S., Nielsen, E. H., Klausen, L. H., Frahm, H., Christiansen, G., Skrydstrup, T., Dong, M., Schiøtt, B. & Otzen, D. (2014). The Importance of Being Capped: Terminal Capping of an Amyloidogenic Peptide Affects Fibrillation Propensity and Fibril Morphology. Biochemistry, 53(44), 6968-6980. https://doi.org/10.1021/bi500674u

Kold, D., Dauter, Z., Laustsen, A., M. Brzozowski, A., P. Turkenburg, J., D. Nielsen, A., Koldsø, H., Petersen, E., Schiøtt, B., De Maria, L., S. Wilson, K., Svendsen, A. & Wimmer, R. (2014). Thermodynamic and structural investigation of the specific SDS binding of humicola insolens cutinase. Protein Science, 23(8), 1023-1035. https://doi.org/10.1002/pro.2489

Jensen, F. (2014). Unifying general and segmented contracted basis sets. Segmented polarization consistent basis sets. Journal of Chemical Theory and Computation, 10(3), 1074-1085. https://doi.org/10.1021/ct401026a

Jensen, F. (2013). Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations. Theoretical Chemistry Accounts, 132(8), [1380]. https://doi.org/10.1007/s00214-013-1380-6

Jensen, F. (2013). Atomic orbital basis sets. Wiley Interdisciplinary Reviews: Computational Molecular Science, 3(3), 273-295. https://doi.org/10.1002/wcms.1123

Ladefoged, L. K., Schiøtt, B., Wilson, J. & Amaro, R. (2013). Binding of fluorescent neurotransmitter analogs to the human serotonin transporter explored using molecular mechanics. Poster session presented at Biology & chemistry computational research, San Diego, CA, United States. http://biochemcore.ucsd.edu/

Koldsø, H., B. Christiansen, A., Sinning, S. & Schiøtt, B. (2013). Comparative Modelling of the Human Monoamine Transporters. A C S Chemical Neuroscience, 4, 295-309. https://doi.org/10.1021/cn300148r

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

Schiøtt, B. (Producer) & Skeby, K. K. (Producer). (2013). Cover art in JACS, October 9th 2013. 2D/3D (psysical products), American Chemical Society. http://pubs.acs.org/action/showLargeCover?jcode=jacsat&vol=135&issue=40

Skeby, K. K. & Schiøtt, B. (2013). Dansk studerende rydder forsiden af amerikansk kemi-tidsskrift. Videnskab.dk. http://videnskab.dk/teknologi/dansk-studerende-rydder-forsiden-af-amerikansk-kemi-tidsskrift

Versolato, O. O., Schwarz, M., Hansen, A. K., Gingell, A. D., Windberger, A., Kłosowski, L., Ullrich, J., Jensen, F., Crespo López-Urrutia, J. R. & Drewsen, M. (2013). Decay Rate Measurement of the First Vibrationally Excited State of MgH⁺ in a Cryogenic Paul Trap. Physical Review Letters, 111(5), 053002. https://doi.org/10.1103/PhysRevLett.111.053002

Jakobsen, S., Kristensen, K. & Jensen, F. (2013). Electrostatic potential of insulin: Exploring the limitations of density functional theory and force field methods. Journal of Chemical Theory and Computation, 9(9), 3978-3985. https://doi.org/10.1021/ct400452f

Sørensen, J., Palmer, D. S. & Schiøtt, B. (2013). Hot-Spot Mapping the Interactions between Chymosin and Bovine κ-Casein. Journal of Agricultural and Food Chemistry, 61(33), 7949-7959 . https://doi.org/10.1021/jf4021043

Skeby, K. K., Sørensen, J. & Schiøtt, B. (2013). Identification of a Common Binding Mode for Imaging Agents to Amyloid Fibrils from Molecular Dynamics Simulations. Journal of the American Chemical Society, 135(40), 15114–15128. https://doi.org/10.1021/ja405530p

Bublitz, M., Musgaard, M., Poulsen, H., Thøgersen, L., Olesen, C., Schiøtt, B., Morth, P., Møller, J. V. & Nissen, P. (2013). Ion Pathways in the Sarcoplasmic Reticulum Ca²⁺-ATPase. Journal of Biological Chemistry, 288, 10759-10765. https://doi.org/10.1074/jbc.R112.436550

Schiøtt, B. (Producer) & Skeby, K. K. (Producer). (2013). JACS Cover Art Podcast #46. Pictures, Video and sound recordings (digital), American Chemical Society. http://pubs.acs.org/JACSbeta/coverartpodcasts/index.html

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), [e63635]. https://doi.org/10.1371/journal.pone.0063635

Underhaug, J., Koldsø, H., Runager, K., Nielsen, J. T., Sørensen, C. S., Kristensen, T., Otzen, D., Karring, H., Malmendal, A., Schiøtt, B., Enghild, J. J. & Nielsen, N. C. (2013). Mutation in transforming growth factor beta induced protein associated with granular corneal dystrophy type 1 reduces the proteolytic susceptibility through local structural stabilization. BBA General Subjects, 1834(12), 2812–2822. https://doi.org/10.1016/j.bbapap.2013.10.008

Jensen, F. (2013). Polarization consistent basis sets. VIII. the transition metals Sc-Zn. Journal of Chemical Physics, 138(1), [014107]. https://doi.org/10.1063/1.4773017

Palmer, D. S., Sørensen, J., Schiøtt, B. & Fedorov, M. V. (2013). Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory. Journal of Chemical Theory and Computation, 9(12), 5706-5717. https://doi.org/10.1021/ct400605x

Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Morishita, T. (2013). Structure factors for tunneling ionization rates of molecules. Physical Review A, 87(1), 013406. https://doi.org/10.1103/PhysRevA.87.013406

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Revised 04.01.2023