Publikationer

Artikler

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. The 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

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

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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

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

Ansari, S. M., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2018). On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins. Proteins: Structure, Function and Bioinformatics, 86(1), 75-87. https://doi.org/10.1002/prot.25410

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

Vestergaard, M., Christensen, M., Hansen, S. K., Gronvall, D., Kjolbye, L. R., Vosegaard, T. & Schiott, B. (2017). How a short pore forming peptide spans the lipid membrane. Biointerphases, 12(2), Artikel 02D405. https://doi.org/10.1116/1.4982642

Christensen, M., Skeby, K. K. & Schiott, B. (2017). Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment. Biochemistry, 56(36), 4884-4894. https://doi.org/10.1021/acs.biochem.7b00344

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

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

Cheng, C. J., Koldso, H., Van der Kamp, M. W., Schiott, B. & Daggett, V. (2017). Simulations of membrane-bound diglycosylated human prion protein reveal potential protective mechanisms against misfolding. Journal of Neurochemistry, 142(1), 171-182. https://doi.org/10.1111/jnc.14044

Andersen, O. J., Risør, M. W., Poulsen, E. C., Nielsen, N. C., Miao, Y., Enghild, J. J. & Schiøtt, B. (2017). The reactive center loop insertion in α-1-antitrypsin captured by accelerated molecular dynamics simulation. Biochemistry, 56(4), 634-646. https://doi.org/10.1021/acs.biochem.6b00839

Malinauskaite, L., Said, S., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B., Sinning, S. & Nissen, P. (2016). A Conserved Leucine Occupies the Empty Substrate Site of LeuT in the Na+-free Return State. Nature Communications, 7(1), Artikel 11673. https://doi.org/10.1038/ncomms11673, https://doi.org/10.1038/ncomms11673

Aznauryan, M., Søndergaard, S., Noer, S. L., Schiøtt, B. & Birkedal, V. (2016). A direct view of the complex multi-pathway folding of telomeric G-quadruplexes. Nucleic Acids Research, 44(22), 11024-11032. https://doi.org/10.1093/nar/gkw1010

Ansari, S. M., Coletta, A., Skeby, K. K., Sørensen, J., Schiøtt, B. & Palmer, D. S. (2016). Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations. The Journal of Physical Chemistry Part B, 120(40), 10453-10462. https://doi.org/10.1021/acs.jpcb.6b07491

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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