Publikationer

Artikler

Andreasen, M. D., Souza, P. C. T., Schiøtt, B. & Zuzic, L. (2025). Creating Coarse-Grained Systems with COBY: Toward Higher Accuracy of Complex Biological Systems. Journal of Chemical Information and Modeling, 65(10), 4760-4766. https://doi.org/10.1021/acs.jcim.5c00069

Ladefoged, L. K., Schiøtt, B. & Fedosova, N. (2025). Derivatization of Bufadienolides at Carbon-3 of the Steroid Core and Their Consequences for the Interaction with Na+,K+-ATPase. International Journal of Molecular Sciences , 26(22), 11027. Artikel 11027. https://doi.org/10.3390/ijms262211027

Novosylna, O., Shalak, V., Dąbrowska, K., Patmanidis, I., Lozhko, D., Bondarchuk, T., Schiøtt, B., Pedersen, J. S., Knudsen, C. R., Nissen, P., Dadlez, M. & Negrutskii, B. (2025). Dynamics and structural features of the eEF1A1 and eEF1A2 paralogs. Nucleic Acids Research, 53(21), Artikel gkaf1177. https://doi.org/10.1093/nar/gkaf1177

Stange, A. D., Zuzic, L., Schiøtt, B. & Berglund, N. A. (2025). Exploring insulin-receptor dynamics: Stability and binding mechanisms. Structure, 33(8), 1425-1435.e2. https://doi.org/10.1016/j.str.2025.04.022

Mishra, A., Golbek, T. W., Thomassen, A. B., Zuzic, L., Schmüser, L., Saeed, K. H., Madzharova, F., Nielsen, J., Schiøtt, B., Otzen, D. E. & Weidner, T. (2025). Pathological Folding of α-Synuclein on Polystyrene Nanoplastic Revealed by Sum Frequency Scattering and 2D Infrared Spectroscopy. The Journal of Physical Chemistry Letters, 16(45), 11893-11900. https://doi.org/10.1021/acs.jpclett.5c02526

Jorgensen, C., Linville, R. M., Galea, I., Lambden, E., Vögele, M., Chen, C., Troendle, E. P., Ruggiu, F., Ulmschneider, M. B., Schiøtt, B. & Lorenz, C. D. (2025). Permeability Benchmarking: Guidelines for Comparing in Silico, in Vitro, and in Vivo Measurements. Journal of Chemical Information and Modeling, 65(3), 1067-1084. https://doi.org/10.1021/acs.jcim.4c01815

Ung, K. L., Schulz, L., Zuzic, L., Amsinck, B. L., Koutnik-Abele, S., Benhammouche, I., Andersen, C. G., Nel, L., Schiøtt, B., Stokes, D. L., Hammes, U. Z. & Pedersen, B. P. (2025). Structures and mechanism of the AUX/LAX transporters involved in auxin import. Nature Plants, 11(8), 1670-1680. https://doi.org/10.1038/s41477-025-02056-z

Pedersen, K. B., Ingólfsson, H. I., Ramirez-Echemendia, D. P., Borges-Araújo, L., Andreasen, M. D., Empereur-Mot, C., Melcr, J., Ozturk, T. N., Bennett, W. F. D., Kjølbye, L. R., Brasnett, C., Corradi, V., Khan, H. M., Cino, E. A., Crowley, J., Kim, H., Fábián, B., Borges-Araújo, A. C., Pavan, G. M. ... Marrink, S. J. (2025). The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior. ACS Central Science, 11(9), 1598-1610. https://doi.org/10.1021/acscentsci.5c00755

Kolokouris, D., Kalenderoglou, I. E., Duncan, A. L., Corey, R. A., Sansom, M. S. P. & Kolocouris, A. (2025). The Role of Cholesterol in M2 Clustering and Viral Budding Explained. Journal of Chemical Theory and Computation, 21(2), 912-932. https://doi.org/10.1021/acs.jctc.4c01026

Overby, M., Desdorf, L. M., Kjølbye, L., Rosendahl, T., Weick, J. P., Schiøtt, B., Berglund, N. A. & Müller, H. K. (2025). Transmembrane domain interactions underlie NSG1 regulation of sortilin ectodomain shedding. Journal of Biological Chemistry, 301(11), Artikel 110804. https://doi.org/10.1016/j.jbc.2025.110804

Schulz, L., Ung, K. L., Zuzic, L., Koutnik-Abele, S., Schiøtt, B., Stokes, D. L., Pedersen, B. P. & Hammes, U. Z. (2025). Transport of phenoxyacetic acid herbicides by PIN-FORMED auxin transporters. Nature Plants, 11(5), 1049-1059. https://doi.org/10.1038/s41477-025-01984-0

López-Sánchez, U., Munro, L. J., Ladefoged, L. K., Pedersen, A. J., Brun, C. C., Lyngby, S. M., Baud, D., Juillan-Binard, C., Pedersen, M. G., Lummis, S. C. R., Bang-Andersen, B., Schiøtt, B., Chipot, C., Schoehn, G., Neyton, J., Dehez, F., Nury, H. & Kristensen, A. S. (2024). Author Correction: Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT3 receptors (Nature Structural & Molecular Biology, (2024), 10.1038/s41594-024-01282-x). Nature Structural and Molecular Biology, 31(7), 1145. https://doi.org/10.1038/s41594-024-01346-y

Pedersen, C. N., Yang, F., Ita, S., Xu, Y., Akunuri, R., Trampari, S., Neumann, C. M. T., Desdorf, L. M., Schiøtt, B., Salvino, J. M., Mortensen, O. V., Nissen, P. & Shahsavar, A. (2024). Cryo-EM structure of the dopamine transporter with a novel atypical non-competitive inhibitor bound to the orthosteric site. Journal of Neurochemistry, 168(9), 2043-2055. https://doi.org/10.1111/jnc.16179

Suteau, V., Zuzic, L., Hansen, D. H., Kjølbye, L. R., Sibilia, P., Gourdin, L., Briet, C., Thomas, M., Bourdeaud, E., Tricoire-Leignel, H., Schiøtt, B., Carato, P., Rodien, P. & Munier, M. (2024). Effects and risk assessment of halogenated bisphenol A derivatives on human follicle stimulating hormone receptor: An interdisciplinary study. Journal of Hazardous Materials, 479, Artikel 135619. https://doi.org/10.1016/j.jhazmat.2024.135619

Saeed, K. H., Strunge, K., Pedersen, K. B., Truelsen, S. F., Christensen, S. M., Olsen, L., Schiøtt, B. & Weidner, T. (2024). Investigating Lipase/Stain Interactions: Determining Interfacial Protein Conformation with Surface Spectroscopy. The journal of physical chemistry. B, 128(34), 8162-8169. https://doi.org/10.1021/acs.jpcb.4c03173

Samsudin, F., Zuzic, L., Marzinek, J. & Bond, P. J. (2024). Mechanisms of allostery at the viral surface through the eyes of molecular simulation. Current Opinion in Structural Biology, 84, Artikel 102761. https://doi.org/10.1016/j.sbi.2023.102761

Pedersen, K. B., Borges-Araújo, L., Stange, A. D., Souza, P. C. T., Marrink, S. J. & Schiøtt, B. (2024). Olives: A Go̅-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field. Journal of Chemical Theory and Computation, 20(18), 8049–8070. https://doi.org/10.1021/acs.jctc.4c00553

Duncan, A. L., Gao, Y., Haanappel, E., Im, W. & Chavent, M. (2024). Recent Advances in Modeling Membrane β-Barrel Proteins Using Molecular Dynamics Simulations: From Their Lipid Environments to Their Assemblies. I R. Ieva (red.), Transmembrane β-Barrel Proteins (Bind 2778, s. 311-330). Humana Press. https://doi.org/10.1007/978-1-0716-3734-0_19

López-Sánchez, U., Munro, L. J., Ladefoged, L. K., Pedersen, A. J., Brun, C. C., Lyngby, S. M., Baud, D., Juillan-Binard, C., Pedersen, M. G., Lummis, S. C. R., Bang-Andersen, B., Schiøtt, B., Chipot, C., Schoehn, G., Neyton, J., Dehez, F., Nury, H. & Kristensen, A. S. (2024). Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT₃ receptors. Nature Structural and Molecular Biology, 31(8), 1232-1242. https://doi.org/10.1038/s41594-024-01282-x

Stange, A. D. (2024). Under the Computational Microscope: Insight into the Insulin Receptor? Conformational Landscape’. [Ph.d.-afhandling, Aarhus Universitet].

Zuzic, L., Marzinek, J., Anand, G., Warwicker, J. & Bond, P. J. (2023). A pH-dependent cluster of charges in a conserved cryptic pocket on flaviviral envelopes. eLife, 12, Artikel e82447. https://doi.org/10.7554/eLife.82447

Panda, A., Giska, F., Duncan, A. L., Welch, A. J., Brown, C., McAllister, R., Hariharan, P., Goder, J. N. D., Coleman, J., Ramakrishnan, S., Pincet, F., Guan, L., Krishnakumar, S., Rothman, J. E. & Gupta, K. (2023). Direct determination of oligomeric organization of integral membrane proteins and lipids from intact customizable bilayer. Nature Methods, 20(6), 891-897. https://doi.org/10.1038/s41592-023-01864-5

Roeters, S. J., Strunge, K., Pedersen, K. B., Golbek, T. W., Bregnhøj, M., Zhang, Y., Wang, Y., Dong, M., Nielsen, J., Otzen, D. E., Schiøtt, B. & Weidner, T. (2023). Elevated concentrations cause upright alpha-synuclein conformation at lipid interfaces. Nature Communications, 14(1), Artikel 5731. https://doi.org/10.1038/s41467-023-39843-1

Kristoffersen, E. L., Coletta, A., Lund, L. M., Schiøtt, B. & Birkedal, V. (2023). Inhibited complete folding of consecutive human telomeric G-quadruplexes. Nucleic Acids Research, 51(4), 1571-1582. https://doi.org/10.1093/nar/gkad004

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

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López-Sánchez, U., Munro, L. J., Ladefoged, L. K., Pedersen, A. J., Brun, C. C., Lyngby, S. M., Baud, D., Juillan-Binard, C., Pedersen, M. G., Lummis, S. C. R., Bang-Andersen, B., Schiøtt, B., Chipot, C., Schoehn, G., Neyton, J., Dehez, F., Nury, H. & Kristensen, A. S. (2024). Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT₃ receptors. Nature Structural and Molecular Biology, 31(8), 1232-1242. https://doi.org/10.1038/s41594-024-01282-x

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

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

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

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Posters

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Sinning, S., Said, S., Malinauskaite, L., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B. & Nissen, P. (2016). The molecular mechanism for overcoming the rate-limiting step in monoamine neurotransmitter transport. Poster-session præsenteret på Gordon Research Conferenc, Barga, Italien.

Said, S., Malinauskaite, L., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B., Nissen, P. & Sinning, S. (2016). The molecular mechanism for overcoming the ratelimiting step in monoamine neurotransmitter transport. Poster-session præsenteret på Årsmøde for Dansk Selskab for Farmakologi, Toksikologi og Medicinalkemi, Sandbjerg, Danmark.

Ladefoged, L. K. & Schiøtt, B. (2014). Binding modes of a novel antidepressant to the human serotonin transporter. Poster-session præsenteret på 12th iNANO annual meeting, Aarhus, Danmark.

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 præsenteret på Biology & chemistry computational research, San Diego, CA, USA. http://biochemcore.ucsd.edu/

Thomsen, M. K., Jensen, F. & Iversen, B. B. (2012). A study of different DFT functionals for the description of charge transfer states in the photomagnetic compound [Nd(C3H7NO)4(H2O)3]-μ-CN[Fe(CN)5]·H2O. Poster-session præsenteret på iNANO Annual Meeting 2012, Aarhus, Danmark.

Martens, P., Autzen, H. E., Schiøtt, B. & Sinning, S. (2011). Anti-afhængighedsstoffet Ibogains binding til serotonintransporteren. Poster-session præsenteret på Psykiatriens 6. Forskningsdag, Risskov, Danmark.

Koldsø, H. & Schiøtt, B. (2011). Dynamics, Protein-Ligand Interactions, and Transport Pathway of the human Serotonin Transporter. Poster-session præsenteret på Celebrating Computational Biology: A tribute to Frank Blaney, Oxford, Storbritannien.

Møller, P. T., Severinsen, K., Koldsø, H., Rudnick, G., Schiøtt, B., Wiborg, O. & Sinning, S. (2011). Key residues controlling conformational transitions in the serotonin transporter. Poster-session præsenteret på SFB 35 – Symposium: Transmembrane Transporters in Health and Disease 2011, Vienna, Austria, Wien, Østrig.

Severinsen, K., Koldsø, H., Rosenberg, R., Schiøtt, B., Rudnick, G., Wiborg, O. & Sinning, S. (2010). Key residues controlling conformational transitions in the human serotonin transporter. Poster-session præsenteret på Gordon Research Conference.

Severinsen, K., Koldsø, H., T Møller, P., Schiøtt, B., Rudnick, G. & Sinning, S. (2010). Konformationsændringer i serotonintransporteren som basis for effektiv binding af antidepressiva. Poster-session præsenteret på Psykiatriens 5. Forskningsdag, Risskov, Danmark.

Svane, A. S. P., Sørensen, J., Schiøtt, H. B. & Nielsen, N. C. (2009). Glucagon - A model for amyloid fibril formation. Poster-session præsenteret på 7th Annual iNano Symposium, Århus, Danmark.

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

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazine to the human Serotonin Transporter: A computational study. Poster-session præsenteret på ISQBP 2008.

Kraft, J. F., Koldsø, H., Sinning, S., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster-session præsenteret på EMBO workshop, Paris, Frankrig.

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster-session præsenteret på iNANO autumn school 2008.

Musgaard, M., Morth, J. P., Nissen, P. & Schiøtt, H. B. (2008). Binding of Inhibitors to P-type ATPases. Poster-session præsenteret på 6th iNANO Annual Meeting, Aarhus, Danmark.

Koldsø, H., Celik, L. & Schiøtt, H. B. (2008). Homology Modelling of the Human Serotonin Transporter. Poster-session præsenteret på 6th iNANO Annual Meeting.

Musgaard, M., Celik, L., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies with Biochemical Validation. Poster-session præsenteret på ISQBP President's Meeting, Ascona, Schweiz.

Celik, L., Musgaard, M., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). How Do Tricyclic Antidepressants Bind in the Human Serotonin Transporter? Molecular Modelling Studies and Biochemical Validation. Poster-session præsenteret på Biophysical Society Annual Meeting, Long Beach, USA.

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

Severinsen, K., Koldsø, H., Tran, M., Sinning, S., Jensen, H. H., Schiøtt, H. B. & Wiborg, O. (2008). Orientering af S- og R-citalopram i serotonintransporteren - Computermodeller og biokemisk validering. Poster-session præsenteret på Orientering af S- og R-citalopram i serotonintransporteren - Computermodeller og biokemisk validering, Risskov, Danmark.

Musgaard, M. & Schiøtt, H. B. (2008). P-Type ATPases - the Catalytic Cycle. Poster-session præsenteret på ISQBP President's Meeting, Ascona, Schweiz.

Koldsø, H. & Schiøtt, H. B. (2008). Serotonin Binding and Dynamics in the Human Serotonin Transporter. Poster-session præsenteret på SFB-Symposium 08, Vienna, Østrig.

Koldsø, H., Celik, L., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Substrate Binding and Dynamics in the Human Serotonin Transporter. Poster-session præsenteret på ISQBP 2008, Ascona, Schweiz.

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Revideret 13.06.2024

Anna Louise Duncan