Publikationer

Artikler

Alijanvand, S. H., Ladefoged, L. K., Zubrienė, A., Sakalauskas, A., Christiansen, G., Dudutiene, V., Schiøtt, B., Matulis, D., Smirnovas, V. & Otzen, D. E. (2023). Inhibitory effects of fluorinated benzenesulfonamides on insulin fibrillation. International Journal of Biological Macromolecules, 227, 590-600. https://doi.org/10.1016/j.ijbiomac.2022.12.105

Arad, E., Pedersen, K. B., Malka, O., Mambram Kunnath, S., Golan, N., Aibinder, P., Schiøtt, B., Rapaport, H., Landau, M. & Jelinek, R. (2023). Staphylococcus aureus functional amyloids catalyze degradation of β-lactam antibiotics. Nature Communications, 14(1), Artikel 8198. https://doi.org/10.1038/s41467-023-43624-1

Ansell, T. B., Song, W., Coupland, C. E., Carrique, L., Corey, R. A., Duncan, A. L., Cassidy, C. K., Geurts, M. M. G., Rasmussen, T., Ward, A. B., Siebold, C., Stansfeld, P. J. & Sansom, M. S. P. (2023). LipIDens: simulation assisted interpretation of lipid densities in cryo-EM structures of membrane proteins. Nature Communications, 14(1), Artikel 7774. https://doi.org/10.1038/s41467-023-43392-y

Duncan, A. L. & Pezeshkian, W. (2023). Mesoscale simulations: An indispensable approach to understand biomembranes. Biophysical Journal, 122(11), 1883-1889. https://doi.org/10.1016/j.bpj.2023.02.017

Pedersen, K. B., Flores-Canales, J. C. & Schiøtt, B. (2023). Predicting molecular properties of α-synuclein using force fields for intrinsically disordered proteins. Proteins: Structure, Function and Bioinformatics, 91(1), 47-61. https://doi.org/10.1002/prot.26409

Bavnhøj, L., Driller, J. H., Zuzic, L., Stange, A. D., Schiøtt, B. & Pedersen, B. P. (2023). Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter. Nature Plants, 9(6), 938-950. https://doi.org/10.1038/s41477-023-01421-0

Zuzic, L., Stange, A. D., Bavnhøj, L., Driller, J. H., Schiøtt, B. & Pedersen, B. P. (2023). Sweet and sour transport: Simulation insights into H⁺/sugar symport in plants. Biophysical Journal, 122(3S1), 197a. https://doi.org/10.1016/j.bpj.2022.11.1201

Ladefoged, L. K., Koch, R., Biggin, P. C. & Schiøtt, B. (2022). Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine. ACS Chemical Neuroscience, 13(8), 1129-1142. https://doi.org/10.1021/acschemneuro.1c00029

Corey, R. A., Harrison, N., Stansfeld, P. J., Sansom, M. S. P. & Duncan, A. L. (2022). Cardiolipin, and not monolysocardiolipin, preferentially binds to the interface of complexes III and IV. Chemical Science, 13(45), 13489-13498. https://doi.org/10.1039/d2sc04072g

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

Truong, T. T., Hayn, M., Frich, C. K., Olari, L.-R., Ladefoged, L. K., Olesen, M. T. J., Jakobsen, J. H., Lunabjerg-Vestergaard, C. K., Schiøtt, B., Münch, J. & Zelikin, A. N. (2022). Potentiation of Drug Toxicity through Virus Latency Reversal Promotes Preferential Elimination of HIV Infected Cells. Advanced Therapeutics, 5(11), Artikel 2200113. https://doi.org/10.1002/adtp.202200113

Song, W., Corey, R. A., Ansell, T. B., Cassidy, C. K., Horrell, M. R., Duncan, A. L., Stansfeld, P. J. & Sansom, M. S. P. (2022). PyLipID: A Python Package for Analysis of Protein-Lipid Interactions from Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 18(2), 1188-1201. https://doi.org/10.1021/acs.jctc.1c00708

Jackson, V., Hermann, J., Tynan, C. J., Rolfe, D. J., Corey, R. A., Duncan, A. L., Noriega, M., Chu, A., Kalli, A. C., Jones, E. Y., Sansom, M. S. P., Martin-Fernandez, M. L., Seiradake, E. & Chavent, M. (2022). The guidance and adhesion protein FLRT2 dimerizes in cis via dual small-X₃-small transmembrane motifs. Structure, 30(9), 1354-1365. https://doi.org/10.1016/j.str.2022.05.014

Khalid, S., Schroeder, C., Bond, P. J. & Duncan, A. L. (2022). What have molecular simulations contributed to understanding of Gram-negative bacterial cell envelopes? Microbiology (United Kingdom), 168(3), Artikel 001165. https://doi.org/10.1099/mic.0.001165

Ladefoged, L. K., Schiøtt, B. & Fedosova, N. (2021). Beneficent and Maleficent Effects of Cations on Bufadienolide Binding to Na+,K+-ATPase. Journal of Chemical Information and Modeling, 61(2), 976-986. https://doi.org/10.1021/acs.jcim.0c01396

Stange, A. D., Hsu, J. P. C., Ravnkilde, L. K., Berglund, N. & Schiøtt, B. (2021). Effect of cholesterol on the dimerization of C99—A molecular modeling perspective. Biointerphases, 16(3), Artikel 031002. https://doi.org/10.1116/6.0000985

Zeppelin, T., Pedersen, K. B., Berglund, N. A., Periole, X. & Schiøtt, B. (2021). Effect of palmitoylation on the dimer formation of the human dopamine transporter. Scientific Reports, 11(1), Artikel 4164. https://doi.org/10.1038/s41598-021-83374-y

Kjølbye, L. R., De Maria, L., Wassenaar, T. A., Abdizadeh, H., Marrink, S. J., Ferkinghoff-Borg, J. & Schiøtt, B. (2021). General Protocol for Constructing Molecular Models of Nanodiscs. Journal of Chemical Information and Modeling, 61(6), 2869-2883. https://doi.org/10.1021/acs.jcim.1c00157

Strazdaite, S., Roeters, S. J., Sakalauskas, A., Sneideris, T., Kirschner, J., Pedersen, K. B., Schiøtt, B., Jensen, F., Weidner, T., Smirnovas, V. & Niaura, G. (2021). Interaction of Amyloid-β-(1-42) Peptide and Its Aggregates with Lipid/Water Interfaces Probed by Vibrational Sum-Frequency Generation Spectroscopy. Journal of Physical Chemistry B, 125(40), 11208-11218. https://doi.org/10.1021/acs.jpcb.1c04882

Bavnhøj, L., Paulsen, P. A., Flores-Canales, J. C., Schiøtt, B. & Pedersen, B. P. (2021). Molecular mechanism of sugar transport in plants unveiled by structures of glucose/H⁺ symporter STP10. Nature Plants, 7(10), 1409-1419. https://doi.org/10.1038/s41477-021-00992-0

Christensen, M., Berglund, N. A. & Schiøtt, B. (2021). The Effect of Cholesterol on Membrane-Bound Islet Amyloid Polypeptide. Frontiers in Molecular Biosciences, 8, Artikel 657946. https://doi.org/10.3389/fmolb.2021.657946

Cheng, B., Morstein, J., Ladefoged, L. K., Maesen, J. B., Schiøtt, B., Sinning, S. & Trauner, D. (2020). A Photoswitchable Inhibitor of the Human Serotonin Transporter. ACS Chemical Neuroscience, 11(9), 1231-1237. https://doi.org/10.1021/acschemneuro.9b00521

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. Journal of Physical Chemistry B, 124(36), 7819-7829. https://doi.org/10.1021/acs.jpcb.0c03368

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

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

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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, 1-24. Artikel e56518. https://doi.org/10.7554/eLife.56518

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

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

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, Artikel 107548. https://doi.org/10.1016/j.neuropharm.2019.02.030

Zeppelin, T., Ladefoged, L. K., Sinning, S., Periole, X. & Schiøtt, B. (2018). A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition. PLoS Computational Biology, 14(1), Artikel e1005907. https://doi.org/10.1371/journal.pcbi.1005907

Laursen, L., Kristensen, K. B., Periole, X., Overby, M., Müller, H. K., Schiøtt, B. & Sinning, S. (2018). Cholesterol binding to a conserved site modulates conformation, pharmacology and transport kinetics of the human serotonin transporter. Journal of Biological Chemistry, 293(10), 3510-3523. https://doi.org/10.1074/jbc.M117.809046

Periole, X., Zeppelin, T. & Schiøtt, B. (2018). Dimer Interface of the Human Serotonin Transporter and Effect of the Membrane Composition. Scientific Reports, 8(1), Artikel 22912. https://doi.org/10.1038/s41598-018-22912-7

Pérez, B., Coletta, A., Pedersen, J. N., Petersen, S. V., Periole, X., Pedersen, J. S., Sessions, R. B., Guo, Z., Perriman, A. & Schiøtt, B. (2018). Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases. Scientific Reports, 8(1), Artikel 12293. https://doi.org/10.1038/s41598-018-29871-z

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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 på 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 på 5th iNANO Annual Meeting.

Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster-session præsenteret på 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 på 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 på 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 på 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 på 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 på 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 på 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 på XVIth International Conference "Horizons in Hydrogen Bond Research", Roskilde, Danmark.

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Revideret 13.06.2024

Anna Louise Duncan