Publications

2024

Maniero RA, Picco C, Hartmann A, Engelberger F, Gradogna A, Scholz-Starke J, Melzer M, Künze G, Carpaneto A, von Wirén N, Giehl RFH. Ferric reduction by a CYBDOM protein counteracts increased iron availability in root meristems induced by phosphorus deficiency. Nat Commun. 2024 Jan 11;15(1):422. doi: 10.1038/s41467-023-43912-w. PMID: 38212310.
Manoharan J, Rana R, Kuenze G, Gupta D, Elwakiel A, Ambreen S, Wang H, Banerjee K, Zimmermann S, Singh K, Gupta A, Fatima S, Kretschmer S, Schaefer L, Zeng-Brouwers J, Schwab C, Al-Dabet MM, Gadi I, Altmann H, Koch T, Poitz DM, Baber R, Kohli S, Shahzad K, Geffers R, Lee-Kirsch MA, Kalinke U, Meiler J, Mackman N, Isermann B. Tissue factor binds to and inhibits interferon-α receptor 1 signaling. Immunity. 2024 Jan 9;57(1):68-85.e11. doi: 10.1016/j.immuni.2023.11.017. PMID: 38141610.
Melancon K, Pliushcheuskaya P, Meiler J, Künze G. Targeting Ion Channels with Ultra-Large Library Screening for Hit Discovery. Front. Mol. Neurosci. 2024 Jan 5;16:1336004. doi: 10.3389/fnmol.2023.1336004. PMID: 38249296.
Rana R, Manoharan J, Elwakiel A, Zimmermann S, Lindquist JA, Gupta D, Al-Dabet MM, Gadi I, Fallmann J, Singh K, Gupta A, Biemann R, Brandt S, Alo B, Kluge P, Garde R, Lamers C, Shahzad K, Künze G, Kohli S, Mertens PR, Isermann B. Glomerular-tubular crosstalk via cold shock Y-box binding protein-1 in the kidney. Kidney Int. 2024 Jan;105(1):65-83. doi: 10.1016/j.kint.2023.09.014. PMID: 37774921.

2023

Penk A, Danielsson A, Gaardløs M, Montag C, Schöler A, Huster D, Samsonov SA, Künze G. Detecting protein-ligand interactions with nitroxide based paramagnetic cosolutes. Chemistry. 2023 Nov 29:e202303570. doi: 10.1002/chem.202303570. PMID: 38018494.
Pliushcheuskaya P, Künze G. Recent Advances in Computer-Aided Structure-Based Drug Design on Ion Channels. Int J Mol Sci. 2023 May 25;24(11):9226. doi: 10.3390/ijms24119226. PMID: 37298178.
Engelberger F, Zakary JD, Künze G. Directing Protein Design Choices by Per-Residue Energy Breakdown Analysis with an Interactive Web Application. Front. Mol. Biosci. 2023 May 9;10:1178035. doi: 10.3389/fmolb.2023.1178035. PMID: 37228581.
Liessmann F, Künze G, Meiler J. Improving the Modeling of Extracellular Ligand Binding Pockets in RosettaGPCR for Conformational Selection. Int. J. Mol. Sci. 2023, 24(9):7888, doi: 10.3390/ijms24097788
Falkenstein P, Zhao Z, Di Pede-Mattatelli A, Künze G, Sommer S, Sonnendecker C, Zimmermann W, Colizzi F, Matysik J, Song C. On the Binding Mode and Molecular Mechanism of Enzymatic Polyethylene Terephthalate Degradation. ACS Catalysis. 2023, 13:6919-6933, doi: 10.1021/acscatal.3c00259
Koehler Leman J, Künze G. Recent Advances in NMR Protein Structure Prediction with ROSETTA. Int J Mol Sci. 2023 Apr 25;24(9):7835. doi: 10.3390/ijms24097835. PMID: 37175539.
Richter PK, Blázquez-Sánchez P, Zhao Z, Engelberger F, Wiebeler C, Künze G, Frank R, Krinke D, Frezzotti E, Lihanova Y, Falkenstein P, Matysik J, Zimmermann W, Sträter N, Sonnendecker C. Structure and function of the metagenomic plastic-degrading polyester hydrolase PHL7 bound to its product. Nat Commun. 2023 Apr 5;14(1):1905. doi: 10.1038/s41467-023-37415-x. PMID: 37019924
Marlow B, Kuenze G, Meiler J, Koehler Leman J. Docking cholesterol to integral membrane proteins with Rosetta. PLoS Comput Biol. 2023 Mar 27;19(3):e1010947. doi: 10.1371/journal.pcbi.1010947. PMID: 36972273.
Künze G, Isermann B. Targeting biased signaling by PAR1: Function and molecular mechanism of parmodulins. Blood. 2023 Jun 1;141(22):2675-2684. doi: 10.1182/blood.2023019775. PMID: 36952648
Ledwitch KV, Künze G, McKinney JR, Okwei E, Larochelle K, Pankewitz L, Ganguly S, Darling HL, Coin I, Meiler J. Sparse pseudocontact shift NMR data obtained from a non-canonical amino acid-linked lanthanide tag improves integral membrane protein structure prediction. J Biomol NMR. 2023 Jun;77(3):69-82. doi: 10.1007/s10858-023-00412-9. PMID: 37016190
Useini A, Engelberger F, Künze G, Sträter N. Structural basis of the activation of PPARγ by the plasticizer metabolites MEHP and MINCH. Environment International 2023 Feb; 173:107822. https://doi.org/10.1016/j.envint.2023.107822

2022

Okwei E, Ganguly S, Darling HL, Harp JM, Gulsevin A, Coin I, Mchaourab H, Ledwitch K, Kuenze G, Meiler J. First crystal structure of a non-canonical amino acid linked to a paramagnetic lanthanide tag facilitates protein structure determination using NMR-derived restraints. bioRxiv 2022.04.10.487812; doi: https://doi.org/10.1101/2022.04.10.487812
Künze G, Kümpfel R, Rullmann M, Barthel H, Brendel M, Patt M, Sabri O. Molecular Simulations Reveal Distinct Energetic and Kinetic Binding Properties of [18F]PI-2620 on Tau Filaments from 3R/4R and 4R Tauopathies. ACS Chem Neurosci. 2022 Jul 20;13(14):2222-2234. doi: 10.1021/acschemneuro.2c00291. PMID: 35762647
Mukherjee S, Cassini TA, Hu N, Yang T, Li B, Shen W, Moth CW, Rinker DC, Sheehan JH, Cogan JD; Undiagnosed Diseases Network; Newman JH, Hamid R, Macdonald RL, Roden DM, Meiler J, Kuenze G, Phillips JA, Capra JA. Personalized structural biology reveals the molecular mechanisms underlying heterogeneous epileptic phenotypes caused by de novo KCNC2 variants. HGG Adv. 2022 Jul 19;3(4):100131. doi: 10.1016/j.xhgg.2022.100131. PMID: 36035247
Phul S, Kuenze G, Vanoye CG, Sanders CR, George AL Jr, Meiler J. Predicting the functional impact of KCNQ1 variants with artificial neural networks. PLoS Comput Biol. 2022 Apr;18(4):e1010038. doi: 10.1371/journal.pcbi.1010038. PMID: 35442947

2021

Zehnder J, Cadalbert R, Yulikov M, Künze G, Wiegand T. Paramagnetic spin labeling of a bacterial DnaB helicase for solid-state NMR. J Magn Reson. 2021 Nov;332:107075. doi: 10.1016/j.jmr.2021.107075. PMID: 34597956
Koehler Leman J, Lyskov S, Lewis SM, Adolf-Bryfogle J, Alford RF, Barlow K, Ben-Aharon Z, Farrell D, Fell J, Hansen WA, Harmalkar A, Jeliazkov J, Kuenze G, Krys JD, Ljubetič A, Loshbaugh AL, Maguire J, Moretti R, Mulligan VK, Nance ML, Nguyen PT, Ó Conchúir S, Roy Burman SS, Samanta R, Smith ST, Teets F, Tiemann JKS, Watkins A, Woods H, Yachnin BJ, Bahl CD, Bailey-Kellogg C, Baker D, Das R, DiMaio F, Khare SD, Kortemme T, Labonte JW, Lindorff-Larsen K, Meiler J, Schief W, Schueler-Furman O, Siegel JB, Stein A, Yarov-Yarovoy V, Kuhlman B, Leaver-Fay A, Gront D, Gray JJ, Bonneau R. Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks. Nat Commun. 2021 Nov 29;12(1):6947. doi: 10.1038/s41467-021-27222-7. PMID: 34845212
Künze G, Huster D, Samsonov SA. Investigation of the structure of regulatory proteins interacting with glycosaminoglycans by combining NMR spectroscopy and molecular modeling – the beginning of a wonderful friendship. Biol Chem. 2021 Oct 26;402(11):1337-1355. doi: 10.1515/hsz-2021-0119. PMID: 33882203
Chen Z, Kuenze G, Meiler J, Canessa CM. An arginine residue in the outer segment of hASIC1a TM1 affects both proton affinity and channel desensitization. J Gen Physiol. 2021 May 3;153(5). doi: 10.1085/jgp.202012802. PMID: 33851970
Schoeder CT, Schmitz S, Adolf-Bryfogle J, Sevy AM, Finn JA, Sauer MF, Bozhanova NG, Mueller BK, Sangha AK, Bonet J, Sheehan JH, Kuenze G, Marlow B, Smith ST, Woods H, Bender BJ, Martina CE, Del Alamo D, Kodali P, Gulsevin A, Schief WR, Correia BE, Crowe JE Jr, Meiler J, Moretti R. Modeling Immunity with Rosetta: Methods for Antibody and Antigen Design. Biochemistry. 2021 Mar 23;60(11):825-846. doi: 10.1021/acs.biochem.0c00912. PMID: 33705117
Marlow B, Kuenze G, Li B, Sanders CR, Meiler J. Structural determinants of cholesterol recognition in helical integral membrane proteins. Biophys J. 2021 May 4;120(9):1592-1604. doi: 10.1016/j.bpj.2021.02.028. PMID: 33640379
Huang H, Chamness LM, Vanoye CG, Kuenze G, Meiler J, George AL Jr, Schlebach JP, Sanders CR. Disease-linked supertrafficking of a potassium channel. J Biol Chem. 2021 Jan-Jun;296:100423. doi: 10.1016/j.jbc.2021.100423. PMID: 33600800

2020

Kuenze G, Vanoye CG, Desai RR, Adusumilli S, Brewer KR, Woods H, McDonald EF, Sanders CR, George AL Jr, Meiler J. Allosteric mechanism for KCNE1 modulation of KCNQ1 potassium channel activation. Elife. 2020 Oct 23;9. doi: 10.7554/eLife.57680. PMID: 33095155
Heiliger J, Matzel T, Çetiner EC, Schwalbe H, Kuenze G, Corzilius B. Site-specific dynamic nuclear polarization in a Gd(III)-labeled protein. Phys Chem Chem Phys. 2020 Nov 18;22(44):25455-25466. doi: 10.1039/d0cp05021k. PMID: 33103678
Leman JK, Weitzner BD, Lewis SM, Adolf-Bryfogle J, Alam N, Alford RF, Aprahamian M, Baker D, Barlow KA, Barth P, Basanta B, Bender BJ, Blacklock K, Bonet J, Boyken SE, Bradley P, Bystroff C, Conway P, Cooper S, Correia BE, Coventry B, Das R, De Jong RM, DiMaio F, Dsilva L, Dunbrack R, Ford AS, Frenz B, Fu DY, Geniesse C, Goldschmidt L, Gowthaman R, Gray JJ, Gront D, Guffy S, Horowitz S, Huang PS, Huber T, Jacobs TM, Jeliazkov JR, Johnson DK, Kappel K, Karanicolas J, Khakzad H, Khar KR, Khare SD, Khatib F, Khramushin A, King IC, Kleffner R, Koepnick B, Kortemme T, Kuenze G, Kuhlman B, Kuroda D, Labonte JW, Lai JK, Lapidoth G, Leaver-Fay A, Lindert S, Linsky T, London N, Lubin JH, Lyskov S, Maguire J, Malmström L, Marcos E, Marcu O, Marze NA, Meiler J, Moretti R, Mulligan VK, Nerli S, Norn C, Ó’Conchúir S, Ollikainen N, Ovchinnikov S, Pacella MS, Pan X, Park H, Pavlovicz RE, Pethe M, Pierce BG, Pilla KB, Raveh B, Renfrew PD, Burman SSR, Rubenstein A, Sauer MF, Scheck A, Schief W, Schueler-Furman O, Sedan Y, Sevy AM, Sgourakis NG, Shi L, Siegel JB, Silva DA, Smith S, Song Y, Stein A, Szegedy M, Teets FD, Thyme SB, Wang RY, Watkins A, Zimmerman L, Bonneau R. Macromolecular modeling and design in Rosetta: recent methods and frameworks. Nat Methods. 2020 Jul;17(7):665-680. doi: 10.1038/s41592-020-0848-2. PMID: 32483333
Seacrist CD, Kuenze G, Hoffmann RM, Moeller BE, Burke JE, Meiler J, Blind RD. Integrated Structural Modeling of Full-Length LRH-1 Reveals Inter-domain Interactions Contribute to Receptor Structure and Function. Structure. 2020 Jul 7;28(7):830-846.e9. doi: 10.1016/j.str.2020.04.020. PMID: 32433991
Koehler Leman J, Weitzner BD, Renfrew PD, Lewis SM, Moretti R, Watkins AM, Mulligan VK, Lyskov S, Adolf-Bryfogle J, Labonte JW, Krys J, Bystroff C, Schief W, Gront D, Schueler-Furman O, Baker D, Bradley P, Dunbrack R, Kortemme T, Leaver-Fay A, Strauss CEM, Meiler J, Kuhlman B, Gray JJ, Bonneau R. Better together: Elements of successful scientific software development in a distributed collaborative community. PLoS Comput Biol. 2020 May;16(5):e1007507. doi: 10.1371/journal.pcbi.1007507. eCollection 2020 May. PMID: 32365137
Brewer KR, Kuenze G, Vanoye CG, George AL Jr, Meiler J, Sanders CR. Structures Illuminate Cardiac Ion Channel Functions in Health and in Long QT Syndrome. Front Pharmacol. 2020;11:550. doi: 10.3389/fphar.2020.00550. eCollection 2020. PMID: 32431610
Taylor KC, Kang PW, Hou P, Yang ND, Kuenze G, Smith JA, Shi J, Huang H, White KM, Peng D, George AL, Meiler J, McFeeters RL, Cui J, Sanders CR. Structure and physiological function of the human KCNQ1 channel voltage sensor intermediate state. Elife. 2020 Feb 25;9. doi: 10.7554/eLife.53901. PMID: 32096762

2019

Kuenze G, Meiler J. Protein structure prediction using sparse NOE and RDC restraints with Rosetta in CASP13. Proteins. 2019 Dec;87(12):1341-1350. doi: 10.1002/prot.25769. Epub 2019 Jul 18. PMID: 31292988
Kuenze G, Bonneau R, Leman JK, Meiler J. Integrative Protein Modeling in RosettaNMR from Sparse Paramagnetic Restraints. Structure. 2019 Nov 5;27(11):1721-1734.e5. doi: 10.1016/j.str.2019.08.012. Epub 2019 Sep 12. PMID: 31522945
Kuenze G, Duran AM, Woods H, Brewer KR, McDonald EF, Vanoye CG, George AL Jr, Sanders CR, Meiler J. Upgraded molecular models of the human KCNQ1 potassium channel. PLoS One. 2019;14(9):e0220415. doi: 10.1371/journal.pone.0220415. eCollection 2019. PMID: 31518351
Xia Y, Ledwitch K, Kuenze G, Duran A, Li J, Sanders CR, Manning C, Meiler J. A unified structural model of the mammalian translocator protein (TSPO). J Biomol NMR. 2019 Jul;73(6-7):347-364. doi: 10.1007/s10858-019-00257-1. Epub 2019 Jun 26. PMID: 31243635

2018

Bhate MP, Lemmin T, Kuenze G, Mensa B, Ganguly S, Peters JM, Schmidt N, Pelton JG, Gross CA, Meiler J, DeGrado WF. Structure and Function of the Transmembrane Domain of NsaS, an Antibiotic Sensing Histidine Kinase in Staphylococcus aureus. J Am Chem Soc. 2018 Jun 20;140(24):7471-7485. doi: 10.1021/jacs.7b09670. Epub 2018 Jun 9. PMID: 29771498
Huang H, Kuenze G, Smith JA, Taylor KC, Duran AM, Hadziselimovic A, Meiler J, Vanoye CG, George AL Jr, Sanders CR. Mechanisms of KCNQ1 channel dysfunction in long QT syndrome involving voltage sensor domain mutations. Sci Adv. 2018 Mar;4(3):eaar2631. doi: 10.1126/sciadv.aar2631. eCollection 2018 Mar. PMID: 29532034
Joedicke L, Mao J, Kuenze G, Reinhart C, Kalavacherla T, Jonker HRA, Richter C, Schwalbe H, Meiler J, Preu J, Michel H, Glaubitz C. The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors. Nat Chem Biol. 2018 Mar;14(3):284-290. doi: 10.1038/nchembio.2551. Epub 2018 Jan 15. PMID: 29334381

2016

Ruiz-Gómez G, Hawkins JC, Philipp J, Künze G, Wodtke R, Löser R, Fahmy K, Pisabarro MT. Rational Structure-Based Rescaffolding Approach to De Novo Design of Interleukin 10 (IL-10) Receptor-1 Mimetics. PLoS One. 2016;11(4):e0154046. doi: 10.1371/journal.pone.0154046. eCollection 2016. PMID: 27123592
Köhling S, Künze G, Lemmnitzer K, Bermudez M, Wolber G, Schiller J, Huster D, Rademann J. Chemoenzymatic Synthesis of Nonasulfated Tetrahyaluronan with a Paramagnetic Tag for Studying Its Complex with Interleukin-10. Chemistry. 2016 Apr 11;22(16):5563-74. doi: 10.1002/chem.201504459. Epub 2016 Feb 25. PMID: 26918733
Künze G, Köhling S, Vogel A, Rademann J, Huster D. Identification of the Glycosaminoglycan Binding Site of Interleukin-10 by NMR Spectroscopy. J Biol Chem. 2016 Feb 5;291(6):3100-13. doi: 10.1074/jbc.M115.681759. Epub 2015 Dec 16. PMID: 26677224

2014

Künze G, Gehrcke JP, Pisabarro MT, Huster D. NMR characterization of the binding properties and conformation of glycosaminoglycans interacting with interleukin-10. Glycobiology. 2014 Nov;24(11):1036-49. doi: 10.1093/glycob/cwu069. Epub 2014 Jul 6. PMID: 25002415

2013

Künze G, Theisgen S, Huster D. Backbone ¹H, ¹⁵N, and ¹³C and side chain ¹³Cβ NMR chemical shift assignment of murine interleukin-10. Biomol NMR Assign. 2014 Oct;8(2):375-8. doi: 10.1007/s12104-013-9521-3. Epub 2013 Aug 25. PMID: 23982919

2012

Künze G, Barré P, Scheidt HA, Thomas L, Eliezer D, Huster D. Binding of the three-repeat domain of tau to phospholipid membranes induces an aggregated-like state of the protein. Biochim Biophys Acta. 2012 Sep;1818(9):2302-13. doi: 10.1016/j.bbamem.2012.03.019. Epub 2012 Apr 6. PMID: 22521809
Gamble M, Künze G, Brancale A, Wilson KS, Jones DD. The role of substrate specificity and metal binding in defining the activity and structure of an intracellular subtilisin. FEBS Open Bio. 2012;2:209-15. doi: 10.1016/j.fob.2012.07.001. Print 2012. PMID: 23650602

2011

Gamble M, Künze G, Dodson EJ, Wilson KS, Jones DD. Regulation of an intracellular subtilisin protease activity by a short propeptide sequence through an original combined dual mechanism. Proc Natl Acad Sci U S A. 2011 Mar 1;108(9):3536-41. doi: 10.1073/pnas.1014229108. Epub 2011 Feb 9. PMID: 21307308

2010

Vévodová J, Gamble M, Künze G, Ariza A, Dodson E, Jones DD, Wilson KS. Crystal structure of an intracellular subtilisin reveals novel structural features unique to this subtilisin family. Structure. 2010 Jun 9;18(6):744-55. doi: 10.1016/j.str.2010.03.008. PMID: 20541512