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Deep representation learning for domain adaptable classification of infrared spectral imaging data.

Raulf AP, Butke J, Küpper C, Großerueschkamp F, Gerwert K, Mosig A.

Bioinformatics. 2019 Jun 21. pii: btz505. doi: 10.1093/bioinformatics/btz505. [Epub ahead of print]


GTP Hydrolysis Without an Active Site Base: A Unifying Mechanism for Ras and Related GTPases.

Calixto AR, Moreira C, Pabis A, Kötting C, Gerwert K, Rudack T, Kamerlin SCL.

J Am Chem Soc. 2019 Jun 14. doi: 10.1021/jacs.9b03193. [Epub ahead of print]


Comparison of the molecular properties of retinitis pigmentosa P23H and N15S amino acid replacements in rhodopsin.

Mitchell J, Balem F, Tirupula K, Man D, Dhiman HK, Yanamala N, Ollesch J, Planas-Iglesias J, Jennings BJ, Gerwert K, Iannaccone A, Klein-Seetharaman J.

PLoS One. 2019 May 17;14(5):e0214639. doi: 10.1371/journal.pone.0214639. eCollection 2019.


Unifying photocycle model for light adaptation and temporal evolution of cation conductance in channelrhodopsin-2.

Kuhne J, Vierock J, Tennigkeit SA, Dreier MA, Wietek J, Petersen D, Gavriljuk K, El-Mashtoly SF, Hegemann P, Gerwert K.

Proc Natl Acad Sci U S A. 2019 May 7;116(19):9380-9389. doi: 10.1073/pnas.1818707116. Epub 2019 Apr 19.


Design of an Ultrafast G Protein Switch Based on a Mouse Melanopsin Variant.

Tennigkeit SA, Karapinar R, Rudack T, Dreier MA, Althoff P, Eickelbeck D, Surdin T, Grömmke M, Mark MD, Spoida K, Lübben M, Höweler U, Herlitze S, Gerwert K.

Chembiochem. 2019 Mar 28. doi: 10.1002/cbic.201900110. [Epub ahead of print]


Aβ and tau structure-based biomarkers for a blood- and CSF-based two-step recruitment strategy to identify patients with dementia due to Alzheimer's disease.

Nabers A, Hafermann H, Wiltfang J, Gerwert K.

Alzheimers Dement (Amst). 2019 Mar 12;11:257-263. doi: 10.1016/j.dadm.2019.01.008. eCollection 2019 Dec.


An open-source code for Mie extinction extended multiplicative signal correction for infrared microscopy spectra of cells and tissues.

Solheim JH, Gunko E, Petersen D, Großerüschkamp F, Gerwert K, Kohler A.

J Biophotonics. 2019 Feb 21:e201800415. doi: 10.1002/jbio.201800415. [Epub ahead of print]


CaMello-XR enables visualization and optogenetic control of Gq/11 signals and receptor trafficking in GPCR-specific domains.

Eickelbeck D, Karapinar R, Jack A, Suess ST, Barzan R, Azimi Z, Surdin T, Grömmke M, Mark MD, Gerwert K, Jancke D, Wahle P, Spoida K, Herlitze S.

Commun Biol. 2019 Feb 14;2:60. doi: 10.1038/s42003-019-0292-y. eCollection 2019.


Integrated Fourier Transform Infrared Imaging and Proteomics for Identification of a Candidate Histochemical Biomarker in Bladder Cancer.

Witzke KE, Großerueschkamp F, Jütte H, Horn M, Roghmann F, von Landenberg N, Bracht T, Kallenbach-Thieltges A, Käfferlein H, Brüning T, Schork K, Eisenacher M, Marcus K, Noldus J, Tannapfel A, Sitek B, Gerwert K.

Am J Pathol. 2019 Mar;189(3):619-631. doi: 10.1016/j.ajpath.2018.11.018. Epub 2019 Feb 12.


Tracking Pore Hydration in Channelrhodopsin by Site-Directed Infrared-Active Azido Probes.

Krause BS, Kaufmann JCD, Kuhne J, Vierock J, Huber T, Sakmar TP, Gerwert K, Bartl FJ, Hegemann P.

Biochemistry. 2019 Mar 5;58(9):1275-1286. doi: 10.1021/acs.biochem.8b01211. Epub 2019 Feb 19.


Exploring the efficacy and cellular uptake of sorafenib in colon cancer cells by Raman micro-spectroscopy.

Yosef HK, Frick T, Hammoud MK, Maghnouj A, Hahn S, Gerwert K, El-Mashtoly SF.

Analyst. 2018 Dec 3;143(24):6069-6078. doi: 10.1039/c8an02029a.


Raman micro-spectroscopy monitors acquired resistance to targeted cancer therapy at the cellular level.

Hammoud MK, Yosef HK, Lechtonen T, Aljakouch K, Schuler M, Alsaidi W, Daho I, Maghnouj A, Hahn S, El-Mashtoly SF, Gerwert K.

Sci Rep. 2018 Oct 15;8(1):15278. doi: 10.1038/s41598-018-33682-7.


Monitoring transient events in infrared spectra using local mode analysis.

Massarczyk M, Schlitter J, Kötting C, Rudack T, Gerwert K.

Proteins. 2018 Oct;86(10):1013-1019. doi: 10.1002/prot.25536. Epub 2018 Oct 29.


Hierarchical deep convolutional neural networks combine spectral and spatial information for highly accurate Raman-microscopy-based cytopathology.

Krauß SD, Roy R, Yosef HK, Lechtonen T, El-Mashtoly SF, Gerwert K, Mosig A.

J Biophotonics. 2018 Oct;11(10):e201800022. doi: 10.1002/jbio.201800022. Epub 2018 Jul 5.


Ligand-Induced Conformational Changes in HSP90 Monitored Time Resolved and Label Free-Towards a Conformational Activity Screening for Drug Discovery.

Güldenhaupt J, Amaral M, Kötting C, Schartner J, Musil D, Frech M, Gerwert K.

Angew Chem Int Ed Engl. 2018 Jul 26;57(31):9955-9960. doi: 10.1002/anie.201802603. Epub 2018 Jul 3.


Quantum Cascade Laser-Based Infrared Microscopy for Label-Free and Automated Cancer Classification in Tissue Sections.

Kuepper C, Kallenbach-Thieltges A, Juette H, Tannapfel A, Großerueschkamp F, Gerwert K.

Sci Rep. 2018 May 16;8(1):7717. doi: 10.1038/s41598-018-26098-w.


Highly stable protein immobilization via maleimido-thiol chemistry to monitor enzymatic activity.

Schartner J, Güldenhaupt J, Katharina Gaßmeyer S, Rosga K, Kourist R, Gerwert K, Kötting C.

Analyst. 2018 May 15;143(10):2276-2284. doi: 10.1039/c8an00301g.


Label-free identification of myopathological features with coherent anti-Stokes Raman scattering.

Niedieker D, GrosserÜschkamp F, Schreiner A, Barkovits K, Kötting C, Marcus K, Gerwert K, Vorgerd M.

Muscle Nerve. 2018 Sep;58(3):456-459. doi: 10.1002/mus.26140. Epub 2018 May 17.


Raman Microspectroscopic Evidence for the Metabolism of a Tyrosine Kinase Inhibitor, Neratinib, in Cancer Cells.

Aljakouch K, Lechtonen T, Yosef HK, Hammoud MK, Alsaidi W, Kötting C, Mügge C, Kourist R, El-Mashtoly SF, Gerwert K.

Angew Chem Int Ed Engl. 2018 Jun 11;57(24):7250-7254. doi: 10.1002/anie.201803394. Epub 2018 May 16.


Amyloid blood biomarker detects Alzheimer's disease.

Nabers A, Perna L, Lange J, Mons U, Schartner J, Güldenhaupt J, Saum KU, Janelidze S, Holleczek B, Rujescu D, Hansson O, Gerwert K, Brenner H.

EMBO Mol Med. 2018 May;10(5). pii: e8763. doi: 10.15252/emmm.201708763.


Specific Substates of Ras To Interact with GAPs and Effectors: Revealed by Theoretical Simulations and FTIR Experiments.

Li Y, Zhang Y, Großerüschkamp F, Stephan S, Cui Q, Kötting C, Xia F, Gerwert K.

J Phys Chem Lett. 2018 Mar 15;9(6):1312-1317. doi: 10.1021/acs.jpclett.8b00342. Epub 2018 Mar 2.


The protonation states of GTP and GppNHp in Ras proteins.

Mann D, Güldenhaupt J, Schartner J, Gerwert K, Kötting C.

J Biol Chem. 2018 Mar 16;293(11):3871-3879. doi: 10.1074/jbc.RA117.001110. Epub 2018 Jan 30.


Channelrhodopsin reveals its dark secrets.

Gerwert K.

Science. 2017 Nov 24;358(6366):1000-1001. doi: 10.1126/science.aar2299. No abstract available.


Dynamical Binding Modes Determine Agonistic and Antagonistic Ligand Effects in the Prostate-Specific G-Protein Coupled Receptor (PSGR).

Wolf S, Jovancevic N, Gelis L, Pietsch S, Hatt H, Gerwert K.

Sci Rep. 2017 Nov 22;7(1):16007. doi: 10.1038/s41598-017-16001-4.


An ATR-FTIR Sensor Unraveling the Drug Intervention of Methylene Blue, Congo Red, and Berberine on Human Tau and Aβ.

Schartner J, Nabers A, Budde B, Lange J, Hoeck N, Wiltfang J, Kötting C, Gerwert K.

ACS Med Chem Lett. 2017 Jun 11;8(7):710-714. doi: 10.1021/acsmedchemlett.7b00079. eCollection 2017 Jul 13.


Noninvasive Diagnosis of High-Grade Urothelial Carcinoma in Urine by Raman Spectral Imaging.

Yosef HK, Krauß SD, Lechtonen T, Jütte H, Tannapfel A, Käfferlein HU, Brüning T, Roghmann F, Noldus J, Mosig A, El-Mashtoly SF, Gerwert K.

Anal Chem. 2017 Jun 20;89(12):6893-6899. doi: 10.1021/acs.analchem.7b01403. Epub 2017 Jun 5.


Raman fiber-optical method for colon cancer detection: Cross-validation and outlier identification approach.

Petersen D, Naveed P, Ragheb A, Niedieker D, El-Mashtoly SF, Brechmann T, Kötting C, Schmiegel WH, Freier E, Pox C, Gerwert K.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jun 15;181:270-275. doi: 10.1016/j.saa.2017.03.054. Epub 2017 Mar 25.


Spatial and molecular resolution of diffuse malignant mesothelioma heterogeneity by integrating label-free FTIR imaging, laser capture microdissection and proteomics.

Großerueschkamp F, Bracht T, Diehl HC, Kuepper C, Ahrens M, Kallenbach-Thieltges A, Mosig A, Eisenacher M, Marcus K, Behrens T, Brüning T, Theegarten D, Sitek B, Gerwert K.

Sci Rep. 2017 Mar 30;7:44829. doi: 10.1038/srep44829.


Highlight: GTP- and ATP- dependent membrane processes.

Gerwert K.

Biol Chem. 2017 Mar 22. pii: /j/bchm.just-accepted/hsz-2017-0132/hsz-2017-0132.xml. doi: 10.1515/hsz-2017-0132. [Epub ahead of print]


Common mechanisms of catalysis in small and heterotrimeric GTPases and their respective GAPs.

Gerwert K, Mann D, Kötting C.

Biol Chem. 2017 May 1;398(5-6):523-533. doi: 10.1515/hsz-2016-0314. Review.


Local Mode Analysis: Decoding IR Spectra by Visualizing Molecular Details.

Massarczyk M, Rudack T, Schlitter J, Kuhne J, Kötting C, Gerwert K.

J Phys Chem B. 2017 Apr 20;121(15):3483-3492. doi: 10.1021/acs.jpcb.6b09343. Epub 2017 Feb 8.


Elucidation of Single Hydrogen Bonds in GTPases via Experimental and Theoretical Infrared Spectroscopy.

Mann D, Höweler U, Kötting C, Gerwert K.

Biophys J. 2017 Jan 10;112(1):66-77. doi: 10.1016/j.bpj.2016.11.3195.


Asymmetric rhenium tricarbonyl complexes show superior luminescence properties in live cell imaging.

Raszeja LJ, Siegmund D, Cordes AL, Güldenhaupt J, Gerwert K, Hahn S, Metzler-Nolte N.

Chem Commun (Camb). 2017 Jan 16;53(5):905-908. doi: 10.1039/c6cc07553c. Epub 2016 Dec 23.


Mechanism of the intrinsic arginine finger in heterotrimeric G proteins.

Mann D, Teuber C, Tennigkeit SA, Schröter G, Gerwert K, Kötting C.

Proc Natl Acad Sci U S A. 2016 Dec 13;113(50):E8041-E8050. Epub 2016 Nov 28.


Virtual staining of colon cancer tissue by label-free Raman micro-spectroscopy.

Petersen D, Mavarani L, Niedieker D, Freier E, Tannapfel A, Kötting C, Gerwert K, El-Mashtoly SF.

Analyst. 2017 Apr 10;142(8):1207-1215. doi: 10.1039/c6an02072k.


Unraveling the Phosphocholination Mechanism of the Legionella pneumophila Enzyme AnkX.

Gavriljuk K, Schartner J, Seidel H, Dickhut C, Zahedi RP, Hedberg C, Kötting C, Gerwert K.

Biochemistry. 2016 Aug 9;55(31):4375-85. doi: 10.1021/acs.biochem.6b00524. Epub 2016 Jul 27.


Biofluids and other techniques: general discussion.

Goodacre R, Baker MJ, Graham D, Schultz ZD, Diem M, Marques MP, Cinque G, Vernooij R, Sulé-Suso J, Byrne HJ, Faulds K, Hermes M, Fleming H, Bonifacio A, Dluhy R, Gardner P, El-Mashtoly S, Wood B, Gough K, Fornasaro S, Kazarian S, Jamieson L, Petrich W, Sockalingum GD, Stone N, Kendall C, Sinjab F, Haris P, Subaihi A, Remiszewski S, Hellwig P, Sergo V, Gerwert K, Phillips C, Campbell CJ.

Faraday Discuss. 2016 Jun 23;187:575-601. doi: 10.1039/C6FD90014C. No abstract available.


Clinical Spectroscopy: general discussion.

Goodacre R, Sergo V, Barr H, Sammon C, Schultz ZD, Baker MJ, Graham D, Marques MP, Sulé-Suso J, Livermore J, Faulds K, Sinjab F, Matousek P, Campbell CJ, Dluhy R, Gardner P, Phillips C, Diem M, Wood B, Apolonskiy A, Kazarian S, Fullwood L, Gough K, Petrich W, Lloyd G, Ibrahim O, Cinque G, Sockalingum GD, Stone N, Kendall C, McAughtrie S, Perez-Guaita D, Clark L, Gerwert K, Bonifacio A, Notingher I, Lasch P, Bhargava R, Lepert G, Mader K, Paterson C.

Faraday Discuss. 2016 Jun 23;187:429-60. doi: 10.1039/C6FD90013E. No abstract available.


Single cell analysis/data handling: general discussion.

Baker MJ, Goodacre R, Sammon C, Marques MP, Gardner P, Tipping W, Sulé-Suso J, Wood B, Byrne HJ, Hermes M, Matousek P, Campbell CJ, El-Mashtoly S, Frost J, Phillips C, Diem M, Kohler A, Lau K, Kazarian S, Petrich W, Lloyd G, Delfino I, Cinque G, Isabelle M, Stone N, Kendall C, Jamieson L, Perez-Guaita D, Clark L, Gerwert K, Notingher I, Quaroni L, Bhargava R, Meade A, Lyng F.

Faraday Discuss. 2016 Jun 23;187:299-327. doi: 10.1039/C6FD90012G. No abstract available.


Spectral Pathology: general discussion.

Sammon C, Schultz ZD, Kazarian S, Barr H, Goodacre R, Graham D, Baker MJ, Gardner P, Wood B, Campbell CJ, Dluhy R, El-Mashtoly S, Phillips C, Frost J, Diem M, Kohler A, Haris P, Apolonskiy A, Amrania H, Lasch P, Zhang Z, Petrich W, Sockalingum GD, Stone N, Gerwert K, Notingher I, Bhargava R, Kröger-Lui N, Isabelle M, Pilling M.

Faraday Discuss. 2016 Jun 23;187:155-86. doi: 10.1039/C6FD90011A. No abstract available.


[FeFe]-Hydrogenase with Chalcogenide Substitutions at the H-Cluster Maintains Full H2 Evolution Activity.

Noth J, Esselborn J, Güldenhaupt J, Brünje A, Sawyer A, Apfel UP, Gerwert K, Hofmann E, Winkler M, Happe T.

Angew Chem Int Ed Engl. 2016 Jul 11;55(29):8396-400. doi: 10.1002/anie.201511896. Epub 2016 May 23.


Label-free classification of colon cancer grading using infrared spectral histopathology.

Kuepper C, Großerueschkamp F, Kallenbach-Thieltges A, Mosig A, Tannapfel A, Gerwert K.

Faraday Discuss. 2016 Jun 23;187:105-18. doi: 10.1039/c5fd00157a.


Amyloid-β-Secondary Structure Distribution in Cerebrospinal Fluid and Blood Measured by an Immuno-Infrared-Sensor: A Biomarker Candidate for Alzheimer's Disease.

Nabers A, Ollesch J, Schartner J, Kötting C, Genius J, Hafermann H, Klafki H, Gerwert K, Wiltfang J.

Anal Chem. 2016 Mar 1;88(5):2755-62. doi: 10.1021/acs.analchem.5b04286. Epub 2016 Feb 16.


Fully automated registration of vibrational microspectroscopic images in histologically stained tissue sections.

Yang C, Niedieker D, Grosserüschkamp F, Horn M, Tannapfel A, Kallenbach-Thieltges A, Gerwert K, Mosig A.

BMC Bioinformatics. 2015 Nov 25;16:396. doi: 10.1186/s12859-015-0804-9.


Catalysis of GTP hydrolysis by small GTPases at atomic detail by integration of X-ray crystallography, experimental, and theoretical IR spectroscopy.

Rudack T, Jenrich S, Brucker S, Vetter IR, Gerwert K, Kötting C.

J Biol Chem. 2015 Oct 2;290(40):24079-90. doi: 10.1074/jbc.M115.648071. Epub 2015 Aug 13.


In vitro prediction of the efficacy of molecularly targeted cancer therapy by Raman spectral imaging.

Yosef HK, Mavarani L, Maghnouj A, Hahn S, El-Mashtoly SF, Gerwert K.

Anal Bioanal Chem. 2015 Nov;407(27):8321-31. doi: 10.1007/s00216-015-8875-z. Epub 2015 Jul 14.


Chemical Functionalization of Germanium with Dextran Brushes for Immobilization of Proteins Revealed by Attenuated Total Reflection Fourier Transform Infrared Difference Spectroscopy.

Schartner J, Hoeck N, Güldenhaupt J, Mavarani L, Nabers A, Gerwert K, Kötting C.

Anal Chem. 2015 Jul 21;87(14):7467-75. doi: 10.1021/acs.analchem.5b01823. Epub 2015 Jul 8.


Label-Free Raman Spectroscopic Imaging Monitors the Integral Physiologically Relevant Drug Responses in Cancer Cells.

El-Mashtoly SF, Yosef HK, Petersen D, Mavarani L, Maghnouj A, Hahn S, Kötting C, Gerwert K.

Anal Chem. 2015 Jul 21;87(14):7297-304. doi: 10.1021/acs.analchem.5b01431. Epub 2015 Jun 26.


An infrared sensor analysing label-free the secondary structure of the Abeta peptide in presence of complex fluids.

Nabers A, Ollesch J, Schartner J, Kötting C, Genius J, Haußmann U, Klafki H, Wiltfang J, Gerwert K.

J Biophotonics. 2016 Mar;9(3):224-34. doi: 10.1002/jbio.201400145. Epub 2015 Mar 23.


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