TY - JOUR A1 - Accorsi, M. A1 - Tiemann, M. A1 - Wehrhan, L. A1 - Finn, Lauren M. A1 - Cruz, R. A1 - Rautenberg, Max A1 - Emmerling, Franziska A1 - Heberle, J. A1 - Keller, B. G. A1 - Rademann, J. T1 - Pentafluorophosphato-Phenylalanines: Amphiphilic Phosphotyrosine Mimetics Displaying Fluorine-Specific Protein Interactions JF - Angewandte Chemie International Edition N2 - Phosphotyrosine residues are essential functional switches in health and disease. Thus, phosphotyrosine biomimetics are crucial for the development of chemical tools and drug molecules. We report here the discovery and investigation of pentafluorophosphato amino acids as novel phosphotyrosine biomimetics. A mild acidic pentafluorination protocol was developed and two PF5-amino acids were prepared and employed in peptide synthesis. Their structures, reactivities, and fluorine-specific interactions were studied by NMR and IR spectroscopy, X-ray diffraction, and in bioactivity assays. The mono-anionic PF5 motif displayed an amphiphilic character binding to hydrophobic surfaces, to water molecules, and to protein-binding sites, exploiting charge and H−F-bonding interactions. The novel motifs bind 25- to 30-fold stronger to the phosphotyrosine binding site of the protein tyrosine phosphatase PTP1B than the best current biomimetics, as rationalized by computational methods, including molecular dynamics simulations. KW - Chemical Biology KW - Drug Development KW - Pentafluorophosphates KW - Phosphotyrosine Biomimetics KW - Protein Tyrosine Phosphatases PY - 2022 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-549984 DO - https://doi.org/10.1002/anie.202203579 SN - 1433-7851 VL - 134 IS - 25 SP - 1 EP - 6 PB - Wiley-VCH GmbH AN - OPUS4-54998 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gravenkamp, Hauke A1 - Bause, F. A1 - Rautenberg, J. A1 - Henning, B. ED - Declercq, N. F. T1 - Model Based Sensitivity Analysis in the Determination of Viscoelastic Material Properties Using Transmission Measurements through Circular Waveguides T2 - Physics Procedia N2 - Several ultrasonic approaches for material determination are formulated in terms of an (nonlinear) inverse problem, e.g. immersion technique (Castaings et al. (2000)) or plate-waveguide techniques (Marzani et al. (2012)). In this contribution we focus on cylindrical waveguides for ultrasonic material determination and especially on the sensitivity of recorded transmission signals to the material properties. We utilize composite scaled sensitivities to determine the information content that can be achieved by the setup to certain parameters and discuss the limitations of the approach. T2 - ICU International Congress on Ultrasonics 2015 CY - Georgia Tech Lorraine, Metz, France DA - 10.05.2015 KW - Ultrasonic material determination KW - Sensitivity KW - Inverse problem PY - 2015 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-372551 DO - https://doi.org/10.1016/j.phpro.2015.08.127 SN - 1875-3892 VL - 70 SP - 204 EP - 207 PB - Elsevier B.V. CY - Amsterdam, Netherlands AN - OPUS4-37255 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bause, F. A1 - Schröder, A. A1 - Rautenberg, J. A1 - Henning, B. A1 - Gravenkamp, Hauke T1 - Time-causal material modeling in the simulation of guided waves in circular viscoelastic waveguides T2 - IUS 2014 - IEEE International ultrasonics symposium (Proceedings) N2 - For the description of linear viscoelasticity, the fractional Zener model may be used. Based on the spectral decomposition of the elasticity matrix as proposed by Theocaris, we generalize the one-dimensional analysis of the material model into three dimensions and discuss appropriate simplifications to reduce the amount of unknowns for the material description. Then, a decomposition approach that considers the real valued frequency dependence of the viscoelastic moduli and the real valued frequency dependence of their attenuation separately is proposed. The Scaled Boundary Finite Element Method is used for the efficient computation of the phase velocity dispersion and the modal wave fields given a frequency dependent but real valued viscoelasticity matrix. Utilizing the modal expansion approach, the transmitting and receiving transducer are taken into account to compute the modal amplitudes. Combining these modal amplitudes, the phase velocity dispersion and re-introducing the viscoelastic attenuation results in a transfer function of the viscoelastic waveguide including excitation and receiving conditions. The performance of the proposed simulation model is shown by comparison to measurements taken on a polypropylene sample. T2 - IUS 2014 - IEEE International ultrasonics symposium CY - Chicago, IL, USA DA - 03.09.2014 PY - 2014 SN - 978-1-4799-7049-0 DO - https://doi.org/10.1109/ULTSYM.2014.0333 SP - 1348 EP - 1351 AN - OPUS4-31869 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bause, F. A1 - Gravenkamp, Hauke A1 - Rautenberg, J. A1 - Henning, B. T1 - Transient modeling of ultrasonic guided waves in circular viscoelastic waveguides for inverse material characterization JF - Measurement science and technology N2 - In this contribution, we present an efficient approach for the transient and time-causal modeling of guided waves in viscoelastic cylindrical waveguides in the context of ultrasonic material characterization. We use the scaled boundary finite element method (SBFEM) for efficient computation of the phase velocity dispersion. Regarding the viscoelastic behavior of the materials under consideration, we propose a decomposition approach that considers the real-valued frequency dependence of the (visco-)elastic moduli and, separately, of their attenuation. The modal expansion approach is utilized to take the transmitting and receiving transducers into account and to propagate the excited waveguide modes through a waveguide of finite length. The effectiveness of the proposed simulation model is shown by comparison with a standard transient FEM simulation as well as simulation results based on the exact solution of the complex-valued viscoelastic guided wave problem. Two material models are discussed, namely the fractional Zener model and the anti-Zener model; we re-interpret the latter in terms of the Rayleigh damping model. Measurements are taken on a polypropylene sample and the proposed transient simulation model is used for inverse material characterization. The extracted material properties may then be used in computer-aided design of ultrasonic systems. KW - Viscoelasticity KW - Ultrasonics KW - Guided waves KW - Inverse problem KW - Scaled boundary finite KW - Element method PY - 2015 DO - https://doi.org/10.1088/0957-0233/26/9/095602 SN - 0957-0233 SN - 1361-6501 VL - 26 IS - 9 SP - 095602-1 EP - 095602-17 PB - IOP Publ. Ltd. CY - Bristol AN - OPUS4-33830 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -