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Department of Chemistry

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Yatime, L., Buch-Pedersen, M. J., Musgaard, M., Morth, J. P., Winther, A.-M. L., Pedersen, B. P., Olesen, C. E., Andersen, J. P., Vilsen, B., Schiøtt, H. B., Palmgren, M., Møller, J. V., Nissen, P. & Fedosova, N. (2009). P-type ATPases as drug targets: Tools for medicine and science. B B A - Bioenergetics, 1787(4), 207-20.

Musgaard, M., Thøgersen, L. & Schiøtt, B. (2011). Protonation States of Important Acidic Residues in the Central Ca²⁺ Ion Binding Sites of the Ca²⁺-ATPase: A Molecular Modeling Study. Biochemistry, 50(51), 11109-11120. https://doi.org/10.1021/bi201164b

Sørensen, J., Periole, X., Skeby, K. K., Marrink, S.-J. & Schiøtt, B. (2011). Protofibrillar assembly towards the formation of amyloid fibrils. The Journal of Physical Chemistry Letters, 2(19), 2385–2390. https://doi.org/10.1021/jz2010094

Grouleff, J., Sondergaard, S., Koldso, H. & Schiott, B. (2015). Properties of an Inward-Facing State of LeuT: Conformational Stability and Substrate Release. Biophysical Journal, 108(6), 1390-1399. https://doi.org/10.1016/j.bpj.2015.02.010

Aznauryan, M., Sondergaard, S., Noer, S., Schiott, B. & Birkedal, V. (2016). Probing the Folding Dynamics of Human Telomeric G-Quadruplex with Single-Molecule FRET. Biophysical Journal, 110(3), 406A-406A. https://doi.org/10.1016/j.bpj.2015.11.2194

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

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), Article 2200113. https://doi.org/10.1002/adtp.202200113

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

Thøgersen, L., Schiøtt, B., Vosegaard, T., Nielsen, N. C. & Tajkhorshid, E. (2008). Peptide Aggregation and Pore Formation in a Lipid Bilayer: A Combined Coarse-Grained and All Atom Molecular Dynamics Study. Biophysical Journal, 95(9), 4337-4347. https://doi.org/10.1529/biophysj.108.133330

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 presented at Orientering af S- og R-citalopram i serotonintransporteren - Computermodeller og biokemisk validering, Risskov, Denmark.

Schiøtt, B. (2004). On the Possible Involvement of Collective Domain Movement in the Catalytic Reaction of Soluble Epoxide Hydrolase. Int. J. Qantum. Chem., 99.

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

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

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

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 presented at Annual Meeting of the "Cancer Degradome", København, Denmark.

Sonntag, Y., Musgaard, M., Olesen, C., Schiøtt, B., Møller, J. V., Nissen, P. & Thøgersen, L. (2011). Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes. Nature Communications, 2, 304. https://doi.org/10.1038/ncomms1307

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

Kragh-Hansen, U., Minchiotti, L., Coletta, A., Bienk, K., Galliano, M., Schiøtt, B., Iwao, Y., Ishima, Y. & Otagiri, M. (2016). Mutants and molecular dockings reveal that the primary L-thyroxine binding site in human serum albumin is not the one which can cause familial dysalbuminemic hyperthyroxinemia. B B A - General Subjects, 1860(4), 648-660. https://doi.org/10.1016/j.bbagen.2016.01.001

Grouleff, J., Ladefoged, L. K., Koldso, H. & Schiott, B. (2015). Monoamine transporters: insights from molecular dynamics simulations. Frontiers in Pharmacology, 6, Article 235. https://doi.org/10.3389/fphar.2015.00235

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

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

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

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

Musgaard, M. & Schiøtt, H. B. (2007). Molecular Dynamics Simulations on a Bacterial Aspartate Transporter. Poster session presented at iNANO Autumn School.

Schiøtt, B., Celik, L. & Lund, J. D. D. (2006). Molecular Dynamics Simulations of the Estrogen Receptor α. Poster session presented at International Society of QuantumBiology and Pharmacology. 6th Presidents Meeting., Strassbourg, France.

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Revised 13.06.2024