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Interdisciplinary Nanoscience Center

Danish Center for Ultrahigh Field NMR Spectroscopy

Publications

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Zhang, R., Damron, J., Vosegaard, T. & Ramamoorthy, A. (2015). A Cross-Polarization Based Rotating-Frame Separated-Local-Field NMR Experiment Under Ultrafast MAS Conditions. Journal of Magnetic Resonance, 250, 37-44. https://doi.org/10.1016/j.jmr.2014.10.013

Yde, C. C., Verstraeten, S. V. & Vosegaard, T. (2016). ³¹P NMR spectroscopy - strong interaction between wild bilberry components and cell membranes. Poster session presented at EUROMAR 2016, Aarhus, Denmark.

Vosegaard, T. & Nielsen, N. C. (2004). Improved pulse sequences for pure exchange solid-state NMR spectroscopy. Magn. Reson. Chem., 42(2), 285-290.

Vosegaard, T., Christensen, P. D., Hald, E. & Jakobsen, H. J. (2000). Small crystals and small coils in variable temperature single-crystal NMR. Journal of Magnetic Resonance, 142, 379-381.

Vosegaard, T., Florian, P., Grandinetti, P. J. & Massiot, D. (2000). Pure absorption-mode spectra using a modulated RF mixing period in MQMAS experiments. Journal of Magnetic Resonance, 143, 217-222.

Vosegaard, T., Florian, P., Massiot, M. & Grandinetti, P. H. (2001). Multiple-quantum magic-angle spinning using rotary resonance excitation. Journal of Chemical Physics, 114, 4618-4624.

Vosegaard, T., Malmendal, A. & Nielsen, N. C. (2002). The flexibility of SIMPSON and SIMMOL for numerical simulations in solid- and liquid-state NMR spectroscopy. Chem. Monthly, 133, 1555-1574.

Vosegaard, T., Massiot, D. & Grandinetti, P. J. (2000). Sensitivity enhancements in MQ-MAS NMR of spin-5/2 nuclei using modulated RF mixing pulses. Chemical Physics Letters, 326, 454-460.

Vosegaard, T. & Nielsen, N. C. (2002). Towards high-resolution solid-state NMR on large uniformly ¹⁵N- and [¹³C, ¹⁵N]-labeled membrane proteins in oriented lipid bilayers. J. Biomol. NMR, 22, 225-247.

Vosegaard, T., Kehlet, C. T., Khaneja, N., Glaser, S. J. & Nielsen, N. C. (2005). Improved excitation schemes for multiple-quantum magic-angle spinning for quadrupolar nuclei designed using optimal control theory. Journal of the American Chemical Society, 127, 13768-13769.

Vosegaard, T. & Massiot, D. (2007). High-resolution two-dimensional NMR spectra of half-integer-spin quadrupolar nuclei from one-dimensional projections. Chemical Physics Letters, 437, 120-125. https://doi.org/10.1016/j.cplett.2007.01.077

Vosegaard, T., Kamihira-Ishijima, M., Watts, A. & Nielsen, N. C. (2008). Helix conformations in 7TM membrane proteins determined using oriented-sample solid-state NMR with multiple residue-specific ¹⁵N labeling. Biophysical Journal, 94, 241-250. https://doi.org/10.1529/biophysj.107.116004

Vosegaard, T., Bertelsen, K., Pedersen, J. M., Thøgersen, L., Schiøtt, B., Tajkhorshid, E., Skrydstrup, T. & Nielsen, N. C. (2008). Resolution Enhancement in Solid-State NMR of Oriented Membrane Proteins by Anisotropic Differential Linebroadening. Journal of the American Chemical Society, 130, 5028-5029.

Vosegaard, T., Andersen, U. & Jakobsen, H. J. (1999). Improved ⁶⁷Zn Solid-State NMR from Single-Crystals. Zn(CH₃COO)₂^.2H₂O. Journal of the American Chemical Society, 121, 1970-1971.

Vosegaard, T. & Nielsen, N. C. (2009). Defining the sampling space in multidimensional NMR experiments: What should the maximum sampling time be? Journal of Magnetic Resonance, 199(2), 146-158. https://doi.org/10.1016/j.jmr.2009.04.007

Vosegaard, T. & Nielsen, N. C. (2009). Defining the Sampling Space in Multidimensional NMR Experiments: What should the Maximum Sampling Time Be?. Poster session presented at 50th Experimental NMR Conference (ENC), Asilomar, United States.

Vosegaard, T., Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1997). Sensitivity-Enhanced Multiple-Quantum MAS NMR of Half-Integer Quadrupolar Nuclei. Journal of the American Chemical Society, 119, 9055-9056.

Vosegaard, T., Tosner, Z. & Nielsen, N. C. (2010). Numerical Simulations in Solid-State NMR with SIMPSON. In M. A.E. & T. Polenova (Eds.), Solid-State NMR of Biopolymers (pp. 377-394). John Wiley & Sons Ltd.

Vosegaard, T. (2010). Challenges in Numerical Simulations of Solid-State NMR Experiments: Spin Exchange Pulse Sequences. Solid State Nuclear Magnetic Resonance, 38. https://doi.org/10.1016/j.ssnmr.2011.01.002

Vosegaard, T., Tosner, Z. & Nielsen, N. C. (2010). Numerical Simulations in Solid-State NMR with SIMPSON. In Encyclopedia of Magnetic Resonance Wiley. https://doi.org/10.1002/9780470034590.emrstm1097

Vosegaard, T. & Nielsen, N. C. (2014). NMR Investigations of the Structure and Dynamics of Antimicrobial Peptides: The Peptaibol Alamethicin. In F. Separovic & A. Naito (Eds.), Advances in Biological Solid-State NMR: Proteins and Membrane-Active Peptides (pp. 267-286). Royal Society of Chemistry. https://doi.org/10.1039/9781782627449-00267

Vosegaard, T. (2015). jsNMR: An Embedded Platform-Independent NMR Spectrum Viewer. Magnetic Resonance in Chemistry, 53(4), 285-290. https://doi.org/10.1002/mrc.4195

Vosegaard, T., Skibsted, J., Bildsøe, H. & Jakobsen, H. J. (1999). Solid-state ⁸⁷Rb NMR of RbVO₃. A comparison of experiments for retrieving chemical shielding and quadrupole coupling tensorial interactions. Solid State Nuclear Magnetic Resonance, 14(3-4), 203-210. https://doi.org/10.1016/S0926-2040(99)00021-1

Vosegaard, T., Hald, E., Christensen, P. D. & Jakobsen, H. J. (1999). A two-axis goniometer for sensitivity enhancement in single-crystal nuclear magnetic resonance spectroscopy. Review of Scientific Instruments, 70(3), 1771-1779. https://doi.org/10.1063/1.1149667

Vosegaard, T., Massiot, D., Gautier, N. & Jakobsen, H. J. (1997). 71Ga Chemical Shielding and Quadrupole Coupling Tensors of the Garnet Y(3)Ga(5)O(12) from Single-Crystal (71)Ga NMR. Inorganic Chemistry, 36(11), 2446-2450. https://doi.org/10.1021/ic970012u

Vosegaard, T., Skibsted, J. & Jakobsen, H. J. (1999). Characterization of Mo(CO)₆ by ⁹⁵Mo Single-Crystal NMR Spectroscopy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 103(45), 9144-9149. https://doi.org/10.1021/jp9922615

Vosegaard, T., Byriel, I. P., Binet, L., Massiot, D. & Jakobsen, H. J. (1998). Crystal Structure Studies by Single-Crystal NMR Spectroscopy. ⁷¹Ga and ⁶⁹Ga Single-Crystal NMR of β-Ga₂O₃ Twins. Journal of the American Chemical Society, 120(32), 8184-8188. https://doi.org/10.1021/ja981666k

Vosegaard, T., Byriel, I. P., Pawlak, D. A., Wozniak, K. & Jakobsen, H. J. (1998). Crystal Structure Studies on the Garnet Y₃Al₅O₁₂ by ²⁷Al Single-Crystal NMR Spectroscopy. Journal of the American Chemical Society, 120(31), 7900-7904. https://doi.org/10.1021/ja980443r

Vosegaard, T., Hald, E., Langer, V., Skov, H. J., Christensen, P. D., Bildsøe, H. & Jakobsen, H. J. (1998). Improved Hardware and Software for Single-Crystal NMR Spectroscopy. Journal of Magnetic Resonance, 135(1), 126-132. https://doi.org/10.1006/jmre.1998.1551

Vosegaard, T., Byriel, I. P. & Jakobsen, H. J. (1997). Characterization of the Two Rubidium Sites in Rb₂CrO₄ by ⁸⁷Rb Single-Crystal NMR. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 101(44), 8955-8958. https://doi.org/10.1021/jp9720247

Vosegaard, T. & Jakobsen, H. J. (1997). ²⁷Al Chemical Shielding Anisotropy. Journal of Magnetic Resonance, 128(2), 135-137. https://doi.org/10.1006/jmre.1997.1236

Vosegaard, T., Skibsted, J., Bildsøe, H. K. & Jakobsen, H. J. (1996). Quadrupole Coupling and Anisotropic Shielding from Single-Crystal NMR of the Central Transition for Quadrupolar Nuclei. ⁸⁷Rb NMR of RbClO₄ and Rb₂SO₄. Journal of Magnetic Resonance, 122(2), 111-119. https://doi.org/10.1006/jmra.1996.0186

Vosegaard, T., Langer, V., Christensen, P. D., Hald, E., Bildsøe, H. K. & Jakobsen, H. J. (1996). A new goniometer design for single-crystal nuclear magnetic resonance spectroscopy. Review of Scientific Instruments, 67(6), 2130-2133. https://doi.org/10.1063/1.1147026

Vosegaard, T., Skibsted, J., Bildsøe, H. & Jakobsen, H. J. (1995). Combined Effect of second-Order Quadrupole Coupling and Chemical Shielding Anisotropy on the Central Transition in MAS NMR of Quadrupolar Nuclei. ⁸⁷Rb MAS NMR of RbClO₄. Journal of Physical Chemistry, 99(27), 10731-10735. https://doi.org/10.1021/j100027a009

Vosegaard, T. (2018). Fast simulations of multidimensional NMR spectra of proteins and peptides. Magnetic Resonance in Chemistry, 56(6), 438-448. https://doi.org/10.1002/mrc.4663

Vosegaard, T. (2018). iSpec: A Web-Based Activity for Spectroscopy Teaching. Journal of Chemical Education, 95(1), 90-103. https://doi.org/10.1021/acs.jchemed.7b00482

Vosegaard, T. (2021). Single-crystal NMR spectroscopy. Progress in Nuclear Magnetic Resonance Spectroscopy, 123, 51-72. https://doi.org/10.1016/j.pnmrs.2021.01.001

Vinding, M. S., Guérin, B., Vosegaard, T. & Nielsen, N. C. (2017). Local SAR, global SAR, and power-constrained large-flip- angle pulses with optimal control and virtual observation points. Magnetic Resonance in Medicine, 77(1), 374–384. https://doi.org/10.1002/mrm.26086

Vinding, M. S., Kessler, T. O. & Vosegaard, T. (2016). A Simple Low-Cost Single-Crystal NMR Setup. Journal of Magnetic Resonance, 269, 120-127. https://doi.org/10.1016/j.jmr.2016.06.004

Vinding, M. S., Kessler, T. O. & Vosegaard, T. (2016). A Single-Crystal NMR Kit for Your Existing NMR Probe. Poster session presented at EUROMAR 2016, Aarhus, Denmark.

Vinding, M. S., Brenner, D., Tse, D. H. Y., Vellmer, S., Vosegaard, T., Suter, D., Stöcker, T. & Maximov, I. (2016). Brain stem zoomed echo planar imaging with optimal control parallel transmit at 7T. Abstract from EUROMAR 2016, Aarhus, Denmark.

Vinding, M. S., Brenner, D., Tse, D. H. Y., Vellmer, S., Vosegaard, T., Suter, D., Stöcker, T. & Maximov, I. (2017). Application of the limited-memory quasi-Newton algorithm for multi-dimensional, large flip-angle RF pulses at 7T. Magnetic Resonance Materials in Physics, Biology and Medicine, 30(1), 29-39. https://doi.org/10.1007/s10334-016-0580-1

Vinding, M. S., Guérin, B., Vosegaard, T. & Chr. Nielsen, N. (2019). Erratum to: Local SAR, global SAR, and power-constrained large-flip-angle pulses with optimal control and virtual observation points: SAR Constrained Large-Flip-Angle Pulses (Magnetic Resonance in Medicine, (2017), 77, 1, (374-384), 10.1002/mrm.26086). Magnetic Resonance in Medicine, 81(3), 2195-2195. https://doi.org/10.1002/mrm.27581

Villadsen, N. L., Jacobsen, K. M., Keiding, U., Weibel, E. T., Christiansen, B., Vosegaard, T., Bjerring, M., Jensen, F., Johannsen, M., Tørring, T. & Poulsen, T. (2017). Synthesis of ent-BE-43547A₁ reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. Nature Chemistry, 9(3), 264-272. https://doi.org/10.1038/nchem.2657

Vestergaard, M., Kraft, J. F., Vosegaard, T., Thøgersen, L. & Schiøtt, B. (2015). Bicelles and Other Membrane Mimics: Comparison of Structure, Properties, and Dynamics from MD Simulations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 119(52), 15831-15843. https://doi.org/10.1021/acs.jpcb.5b08463

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), Article 02D405. https://doi.org/10.1116/1.4982642

Vad, B. S., Thomsen, L. A. H., Bertelsen, K., Franzmann, M., Pedersen, J. M., Nielsen, S. B., Vosegaard, T., Valnickova, Z., Skrydstrup, T., Enghild, J. J., Wimmer, R., Nielsen, N. C. & Otzen, D. (2010). Divorcing folding from function: how acylation affects the membrane-perturbing properties of an antimicrobial peptide. B B A - Proteins and Proteomics, 1804(4), 806-20. https://doi.org/10.1016/j.bbapap.2009.12.006

Tosner, Z., Vosegaard, T., Kehlet, C., Khaneja, N., Glaser, S. & Nielsen, N. C. (2009). Optimal control in NMR spectroscopy: Numerical implementation in SIMPSON. Journal of Magnetic Resonance, 197, 120-134. https://doi.org/10.1016/j.jmr.2008.11.020

Tosner, Z., Andersen, R., Stevensson, B., Edén, M., Nielsen, N. C. & Vosegaard, T. (2014). Computer-intensive simulation of solid-state NMR experiments using SIMPSON. Journal of Magnetic Resonance, 246, 79-93. https://doi.org/10.1016/j.jmr.2014.07.002

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

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Revised 17.04.2023

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Lise Refstrup Linnebjerg Pedersen