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== The key publication on SAIL ==
== The key publications on CYANA ==


* Kainosho, M., Torizawa, T., Iwashita, Y., Terauchi, T., Ono, A. M. & Güntert, P. Optimal isotope labeling for NMR protein structure determinations. [http://dx.doi.org/10.1038/nature04525 Nature 440, 52–57 (2006)]
* Klukowski, P., Riek, R. & Güntert, P. Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Klukowski22-ARTINA.pdf .] [http://doi.org/10.1038/s41467-022-33879-5 Nat. Commun. 13, 6151 (2022)]


* Güntert, P. & Buchner, L. Combined automated NOE assignment and structure calculation with CYANA[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Guntert15-NoeassignAlgorithm.pdf .] [http://dx.doi.org/10.1007/s10858-015-9924-9 J. Biomol. NMR 62, 453-471 (2015)]


== All SAIL-related publications ==
* Schmidt, E. & Güntert, P. A new algorithm for reliable and general NMR resonance assignment[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Schmidt12-AssignmentAlgorithm.pdf .] [http://dx.doi.org/10.1021/ja305091n J. Am. Chem. Soc. 134, 12817–12829 (2012)]
 
* Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. [http://dx.doi.org/10.1016/S0022-2836(02)00241-3 J. Mol. Biol. 319, 209–227 (2002)]
 
* Güntert, P., Mumenthaler, C. & Wüthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. [http://dx.doi.org/10.1006/jmbi.1997.1284 J. Mol. Biol. 273, 283–298 (1997)]
 
* Güntert, P., Braun, W. & Wüthrich, K. Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA. [http://dx.doi.org/10.1016/0022-2836(91)90754-T J. Mol. Biol. 217, 517–530 (1991)]
 
== All CYANA-related publications ==


In reverse chronological order.
In reverse chronological order.


* Takeda, M., Sugimori, N., Torizawa, T., Terauchi, T., Ono, A. M., Yagi, H., Yamaguchi, Y., Kato, K., Ikeya, T., Güntert, P., Aceti, D. J., Markley, J. L. & Kainosho, M. Structure of the putative 32 kDa myrosinase binding protein from Arabidopsis (At3g16450.1) as determined by the SAIL-NMR method. [http://dx.doi.org/10.1111/j.1742-4658.2008.06717.x FEBS J. 275, 5873–5884 (2008)]
* Kuschert, S., Stroet, M., Chin, Y. K. Y., Conibear, A. C., Jia, X., Lee, T., Bartling, C. R. O., Strømgaard, K., Güntert, P., Rosengren, K. J., Mark, A. E. & Mobli, M. Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Kuschert23-ncAAs.pdf .] [https://doi.org/10.5194/mr-4-57-2023 Magn. Reson. 4, 57-72 (2023)]
 
* Klukowski, P., Riek, R. & Güntert, P. NMRtist: an online platform for automated biomolecular NMR spectra analysis[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Klukowski23-NMRtist.pdf .] [http://doi.org/10.1093/bioinformatics/btad066 Bioinformatics 39, btad066 (2023)]
 
* Klukowski, P., Riek, R. & Güntert, P. Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Klukowski22-ARTINA.pdf .] [http://doi.org/10.1038/s41467-022-33879-5 Nat. Commun. 13, 6151 (2022)]
 
* Cucuzza, S., Güntert, P., Plückthun, A. & Zerbe, O. An automated iterative approach for protein structure refinement using pseudocontact shifts[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Cucuzza21-PCS.pdf .] [http://doi.org/10.1007/s10858-021-00376-8 J. Biomol. NMR 75, 319-334 (2021)]
 
* Pritišanac, I., Alderson, T. R. & Güntert, P. Automated assignment of methyl NMR spectra from large proteins. Prog. NMR Spectrosc. 118–119, 54–73 (2020)
 
* Pritišanac, I., Würz, J. M., Alderson, T. R., Güntert, P. Automatic structure-based NMR methyl resonance assignment in large proteins. Nat. Commun. 10, 4922 (2019)
 
* Pritišanac, I., Würz, J. M. & Güntert, P. Fully automated assignment of methyl resonances of a 36 kDa protein dimer from sparse NOESY data. J. Phys Conf. Ser. 1036, 012008 (2018)
 
* Würz, J. M., Kazemi, S., Schmidt, E., Bagaria, A. & Güntert, P. NMR-based automated protein structure determination[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Wuerz17-ReviewArchBiochemBiophys.pdf .] [http://doi.org/10.1016/j.abb.2017.02.011 Arch. Biochem. Biophys. 628, 24-32 (2017)]
 
* Würz, J. M. & Güntert, P. Peak picking multidimensional NMR spectra with the contour geometry based algorithm CYPICK[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Wuerz17-CYPICK.pdf .] [http://dx.doi.org/10.1007/s10858-016-0084-3 J. Biomol. NMR.  67, 63–76 (2017)]
 
* Kazemi, S., Würz, J. M., Schmidt, E., Bagaria, A. & Güntert, P. Automated structure determination from NMR spectra[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Kazemi17-ModMagnResonReview.pdf .] In [http://doi.org/10.1007/978-3-319-28275-6_32-1 Modern Magnetic Resonance 2nd Ed. (Ed. G. Webb), Springer.]
 
* Maden Yilmaz, E. & Güntert, P. NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Maden15-Cylib.pdf .]  [http://dx.doi.org/10.1007/s10858-015-9959-y J. Biomol. NMR 63, 21-37 (2015)]
 
* Güntert, P. & Buchner, L. Combined automated NOE assignment and structure calculation with CYANA[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Guntert15-NoeassignAlgorithm.pdf .] [http://dx.doi.org/10.1007/s10858-015-9924-9 J. Biomol. NMR 62, 453-471 (2015)]
 
* Buchner, L. & Güntert, P. Systematic evaluation of combined automated NOE assignment and structure calculation with CYANA[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Buchner15-NoeassignEvaluation.pdf .] [http://dx.doi.org/10.1007/s10858-015-9921-z J. Biomol. NMR 62, 81–95 (2015)]
 
* Buchner, L. & Güntert, P. Increased reliability of NMR protein structures by consensus structure bundles[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Buchner15-ConsensusBundles.pdf .] [http://dx.doi.org/10.1016/j.str.2014.11.014 Structure 23, 425–434 (2015)]
 
* Schmidt, E. & Güntert, P. Automated structure determination from NMR spectra[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Schmidt15-AutomatedNMR.pdf .] [http://dx.doi.org/10.1007/978-1-4939-2230-7_16 Meth. Mol. Biol. 1261, 303–329 (2015)]
 
* Lin, Y. J., Ikeya, T., Kirchner, D. K. & Güntert, P. Influence of incomplete NOESY peaks of the interface residues on structure determinations of homodimeric proteins[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Lin14-Homodimer.pdf .] [http://dx.doi.org/10.1002/jccs.201400095 J. Chin. Chem. Soc. 61, 1297-1306 (2014)]
 
* Krähenbühl, B., El Bakkali, I., Schmidt, E., Güntert, P. & Wider, G. Automated NMR resonance assignment strategy for RNA via the phosphodiester backbone based on high-dimensional through-bond APSY experiments[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Kraehenbuehl14-APSYFLYA.pdf .] [http://dx.doi.org/10.1007/s10858-014-9829-z J. Biomol. NMR 59, 87-93 (2014)]
 
* Orts, J., Vögeli, B., Riek, R. & Güntert, P. Stereospecific assignments in proteins using exact NOEs[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Orts13-eNOEStereoassignment.pdf .] [http://dx.doi.org/10.1007/s10858-013-9780-4 J. Biomol. NMR 57, 211-218 (2013)]
 
* Aeschbacher, T., Schmidt, E., Blatter, M., Maris, C., Duss, O., Allain, F. H.-T., Güntert, P. & Schubert, M. Automated and assisted RNA resonance assignment using NMR chemical shift statistics[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Aeschbacher13-RNAFLYA.pdf .] [http://dx.doi.org/10.1093/nar/gkt665 Nucl. Acids Res. 41, e172 (2013)]
 
* Schmidt, E. & Güntert, P. Reliability of exclusively NOESY-based automated resonance assignment and structure determination of proteins[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Schmidt13-NOESYFLYA.pdf .] [http://dx.doi.org/10.1007/s10858-013-9779-x J. Biomol. NMR 57, 193-204 (2013)]
 
* Schmidt, E., Gath, J., Habenstein, B., Ravotti, F., Székely, K., Huber, M., Buchner, L., Böckmann, A., Meier, B. H. & Güntert, P. Automated solid-state NMR resonance assignment of protein microcrystals and amyloids[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Schmidt13-SolidStateFLYA.pdf .] [http://dx.doi.org/10.1007/s10858-013-9742-x J. Biomol. NMR 56, 243–254 (2013)]


* Takeda, M., Chang, C. K., Ikeya, T., Güntert, P., Chang, Y. H., Hsu, Y. L., Huang, T. H. & Kainosho, M. Solution structure of the C-terminal dimerization domain of SARS coronavirus nucleocapsid protein determined by the SAIL-NMR method. [http://dx.doi.org/10.1016/j.jmb.2007.11.093 J. Mol. Biol. 380, 608–622 (2008)]
* Buchner, L., Schmidt, E. & Güntert, P. Peakmatch: a simple and robust method for peak list matching[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Buchner13-Peakmatch.pdf .] [http://dx.doi.org/10.1007/s10858-013-9708-z J. Biomol. NMR. 55, 267–277 (2013)]


* Ikeya, T., Güntert, P. & Kainosho, M. NMRによる蛋白質構造決定の自動化. In 計算シミュレーションと分析データ解析, Maruzen, Tokyo, pp. 148–166 (2007) (in Japanese)
* Vögeli, B., Güntert, P., & Riek, R. Multiple-state ensemble structure determination from eNOE spectroscopy[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Voegeli13-eNOEMultipleStates.pdf .] [http://dx.doi.org/10.1080/00268976.2012.728257 Mol. Phys. 111, 437–454 (2013)]


* Takeda, M., Ikeya, T., Güntert, P. & Kainosho, M. Automated structure determination of proteins with the SAIL-FLYA NMR method. [http://dx.doi.org/10.1038/nprot.2007.423 Nature Protocols 2, 2896–2902 (2007)]
* Vögeli, B., Kazemi, S., Güntert, P. & Riek, R. Spatial elucidation of motion in proteins by ensemble-based structure calculation using exact NOEs[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Voegeli12-eNOEsMotion.pdf .] [http://dx.doi.org/10.1038/nsmb.2355 Nature Struct. Mol. Biol. 19, 1053–1057 (2012)]
 
* Gottstein, D., Kirchner, D. K. & Güntert, P. Simultaneous single-structure and bundle representation of protein NMR structures in torsion angle space[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Gottstein12-REGMEAN.pdf .] [http://dx.doi.org/10.1007/s10858-012-9615-8 J. Biomol. NMR 52, 351-364 (2012)]
 
* Rosato, A., Aramini, J. M., Arrowsmith, C., Bagaria, A., Baker, D., Cavalli, A., Doreleijers, J. F., Eletsky, A., Giachetti, A., Guerry, P., Gutmanas, A., Güntert, P., He. Y. F., Herrmann, T., Huang, Y. J., Jaravine, V., Jonker, H. R. A., Kennedy, M. A., Lange, O. F., Liu, G., Malliavin, T. E., Mani, R., Mao, B., Montelione, G. T., Nilges, M., Rossi, P., van der Schot, G., Schwalbe, H., Szyperski, T., Vendruscolo, M., Vernon, R., Vranken, W. F., de Vries, S., Vuister, G. W., Wu, B. Yang, Y. & Bonvin, A. M. J. J. Blind testing of routine, fully automated determination of protein structures from NMR data[http://www.bpc.uni-frankfurt.de/guentert/Reprints/Rosato12-CASDNMR.pdf .] [http://dx.doi.org/10.1016/j.str.2012.01.002 Structure 20, 227–236 (2012)]
 
* Güntert, P. Calculation of structures from NMR restraints. In [http://dx.doi.org/10.1002/9781119972006.ch5 Protein NMR Spectroscopy: Practical Techniques and Applications (Eds. G. Roberts & L.-Y. Lian), Wiley, New York, pp. 159–192 (2011).]
 
* Kirchner, D. K. & Güntert, P. Objective identification of residue ranges for the superposition of protein structures. [http://dx.doi.org/10.1186/1471-2105-12-170 BMC Bioinformatics 12, 170 (2011)]
 
* Ikeya, T., Jee. J. G., Shigemitsu, Y., Hamatsu, J., Mishima, M., Ito, Y., Kainosho, M. & Güntert, P. Exclusively NOESY-based automated NMR assignment and structure determination of proteins. [http://dx.doi.org/10.1007/s10858-011-9502-8 J. Biomol. NMR. 50, 137–146 (2011)]
 
* Güntert, P. Automated structure determination from NMR spectra. In Advances in Biomedical Spectroscopy. Volume 3: Biomolecular NMR Spectroscopy (Eds. A. Dingley & S. Pascal), IOS Press, Amsterdam, pp. 338–365 (2011)
 
* Hefke, F., Bagaria, A., Reckel, S., Ullrich, S.J., Dötsch, V., Glaubitz, C. & Güntert P. Optimization of amino acid type-specific <sup>13</sup>C and <sup>15</sup>N labeling for the backbone assignment of membrane proteins by solution- and solid-state NMR with the UPLABEL algorithm. [http://dx.doi.org/10.1007/s10858-010-9462-4 J. Biomol. NMR 49, 75-84 (2011)]
 
* Kainosho, M. & Güntert, P. SAIL – Stereo-array isotope labeling. [http://dx.doi.org/10.1017/S0033583510000016 Q. Rev. Biophys. 42, 247-300 (2009)]
 
* Ikeya, T., Takeda, M., Yoshida, H., Terauchi, T., Jee, J., Kainosho, M. & Güntert, P. Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system. [http://dx.doi.org/10.1007/s10858-009-9339-6 J. Biomol. NMR. 44, 261-272 (2009)]
 
* Güntert, P. Automated structure determination from NMR Spectra. [http://dx.doi.org/10.1007/s00249-008-0367-z Eur. Biophys. J. 38, 129-143 (2009)]
 
* López-Méndez, B. & Güntert, P. Automated protein structure determination from NMR spectra. [http://dx.doi.org/10.1021/ja061136l J. Am. Chem. Soc. 128, 13112–13122 (2006)]
 
* Scott, A., López-Méndez, B. & Güntert, P. Fully automated structure determinations of the Fes SH2 domain using different sets of NMR spectra. [http://dx.doi.org/10.1002/mrc.1813 Magn. Reson. Chem. 44, S83–S88 (2006)]


* Ikeya, T., Terauchi, T., Güntert, P., Kainosho, M. Evaluation of stereo-array isotope labeling (SAIL) patterns for automated structural analysis of proteins with CYANA. [http://dx.doi.org/10.1002/mrc.1815 Magn. Reson. Chem. 44, S152–S157 (2006)]
* Ikeya, T., Terauchi, T., Güntert, P., Kainosho, M. Evaluation of stereo-array isotope labeling (SAIL) patterns for automated structural analysis of proteins with CYANA. [http://dx.doi.org/10.1002/mrc.1815 Magn. Reson. Chem. 44, S152–S157 (2006)]


* Güntert, P. Automated NMR structure calculation with CYANA. [http://dx.doi.org/10.1385/1-59259-809-9:353 Meth. Mol. Biol. 278, 353–378 (2004)]
* Güntert, P. Automated NMR protein structure calculation. [http://dx.doi.org/10.1016/S0079-6565(03)00021-9 Prog. NMR Spectrosc. 43, 105–125 (2003)]
* Jee, J. G. & Güntert, P. Influence of the completeness of chemical shift assignments on NMR structures obtained with automated NOE assignment. [http://dx.doi.org/10.1023/A:1026122726574 J. Struct. Funct. Genom. 4, 179–189 (2003)]
* Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE-identification in the NOESY spectra using the new software ATNOS. [http://dx.doi.org/10.1023/A:1021614115432 J. Biomol. NMR 24, 171–189 (2002)]
* Güntert, P. Structure calculation using automated techniques. Meth. Principles Med. Chem. 16, 39–66 (2002).
* Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. [http://dx.doi.org/10.1016/S0022-2836(02)00241-3 J. Mol. Biol. 319, 209–227 (2002)]
* Güntert, P. & Wüthrich, K. Sampling of conformation space in torsion angle dynamics calculations. [http://dx.doi.org/10.1016/S0010-4655(01)00204-1 Comp. Phys. Commun. 138, 155–169 (2001)]
* Güntert, P., Billeter, M., Ohlenschläger, O., Brown, L. & Wüthrich, K. Conformational analysis of protein and nucleic acid fragments with the new grid search algorithm FOUND. [http://dx.doi.org/10.1023/A:1008391403193 J. Biomol. NMR 12, 543–548 (1998)]
* Banci, L., Bertini, I., Cremonini, M. A., Gori-Savellini, G., Luchinat, C., Wüthrich, K. & Güntert, P. PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics.[http://dx.doi.org/10.1023/A:1008388614638 J. Biomol. NMR 12, 553–557 (1998)]
* Güntert, P. Structure calculation of biological macromolecules from NMR data. [http://journals.cambridge.org/action/displayAbstract?aid=26555 Q. Rev. Biophys. 31, 145–237 (1998)]
* Mumenthaler, C., Güntert, P., Braun, W. & Wüthrich, K. Automated combined assignment of NOESY spectra and three-dimensional protein structure determination. [http://dx.doi.org/10.1023/A:1018383106236 J. Biomol. NMR 10, 351–362 (1997)]
* Güntert, P., Mumenthaler, C. & Wüthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. [http://dx.doi.org/10.1006/jmbi.1997.1284 J. Mol. Biol. 273, 283–298 (1997)] 
* Güntert, P. Calculating protein structures from NMR data. Meth. Mol. Biol. 60, 157–194 (1997).
* Güntert, P. Computer–supported protein structure determination by NMR. In Statistical mechanics, protein structure and protein–substrate interactions (Ed. S. Doniach), Plenum Press, New York, pp. 197–207 (1994).
* Güntert, P., Berndt, K. D. & Wüthrich, K. The program ASNO for computer-supported collection of NOE upper distance constraints as input for protein structure determination. [http://dx.doi.org/10.1007/BF00174613 J. Biomol. NMR 3, 601–606 (1993)]
* Güntert, P. Neue Rechenverfahren für die Proteinstrukturbestimmung mit Hilfe der magnetischen Kernspinresonanz, Ph.D. Thesis ETH 10135 [http://e-collection.ethbib.ethz.ch/show?type=diss&nr=10135 (1993)]
* Güntert, P. & Wüthrich, K. Improved efficiency of protein structure calculations from NMR data using the program DIANA with redundant dihedral angle constraints. [http://dx.doi.org/10.1007/BF02192866 J. Biomol. NMR 1, 447–456 (1991)]
* Güntert, P., Braun, W. & Wüthrich, K. Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA. [http://dx.doi.org/10.1016/0022-2836(91)90754-T J. Mol. Biol. 217, 517–530 (1991)]
* Güntert, P., Qian, Y. Q., Otting, G., Müller, M., Gehring, W. J. & Wüthrich K. Structure determination of the Antp(C39S) homeodomain from nuclear magnetic resonance data in solution using a novel strategy for the structure calculation with the programs DIANA, CALIBA, HABAS and GLOMSA. [http://dx.doi.org/10.1016/0022-2836(91)90755-U J. Mol. Biol. 217, 531–540 (1991)]
* Güntert, P., Braun, W., Billeter, M. & Wüthrich, K. Automated stereospecific <sup>1</sup>H NMR assignments and their impact on the precision of protein structure determinations in solution. [http://dx.doi.org/10.1021/ja00193a036 J. Am. Chem. Soc. 111, 3997–4004 (1989)]


== Further publications ==
== Further publications ==


* [[Publications of M. Kainosho|All Publications of M. Kainosho]]
[http://www.bpc.uni-frankfurt.de/guentert/wiki/index.php/Publications_of_P._G%C3%BCntert All Publications of P. Güntert]
* [[Publications of P. Güntert|All Publications of P. Güntert]]

Revision as of 19:12, 25 February 2023

The key publications on CYANA

  • Klukowski, P., Riek, R. & Güntert, P. Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA. Nat. Commun. 13, 6151 (2022)
  • Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. J. Mol. Biol. 319, 209–227 (2002)
  • Güntert, P., Braun, W. & Wüthrich, K. Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA. J. Mol. Biol. 217, 517–530 (1991)

All CYANA-related publications

In reverse chronological order.

  • Kuschert, S., Stroet, M., Chin, Y. K. Y., Conibear, A. C., Jia, X., Lee, T., Bartling, C. R. O., Strømgaard, K., Güntert, P., Rosengren, K. J., Mark, A. E. & Mobli, M. Facilitating the structural characterisation of non-canonical amino acids in biomolecular NMR. Magn. Reson. 4, 57-72 (2023)
  • Klukowski, P., Riek, R. & Güntert, P. Rapid protein assignments and structures from raw NMR spectra with the deep learning technique ARTINA. Nat. Commun. 13, 6151 (2022)
  • Cucuzza, S., Güntert, P., Plückthun, A. & Zerbe, O. An automated iterative approach for protein structure refinement using pseudocontact shifts. J. Biomol. NMR 75, 319-334 (2021)
  • Pritišanac, I., Alderson, T. R. & Güntert, P. Automated assignment of methyl NMR spectra from large proteins. Prog. NMR Spectrosc. 118–119, 54–73 (2020)
  • Pritišanac, I., Würz, J. M., Alderson, T. R., Güntert, P. Automatic structure-based NMR methyl resonance assignment in large proteins. Nat. Commun. 10, 4922 (2019)
  • Pritišanac, I., Würz, J. M. & Güntert, P. Fully automated assignment of methyl resonances of a 36 kDa protein dimer from sparse NOESY data. J. Phys Conf. Ser. 1036, 012008 (2018)
  • Maden Yilmaz, E. & Güntert, P. NMR structure calculation for all small molecule ligands and non-standard residues from the PDB Chemical Component Dictionary. J. Biomol. NMR 63, 21-37 (2015)
  • Lin, Y. J., Ikeya, T., Kirchner, D. K. & Güntert, P. Influence of incomplete NOESY peaks of the interface residues on structure determinations of homodimeric proteins. J. Chin. Chem. Soc. 61, 1297-1306 (2014)
  • Krähenbühl, B., El Bakkali, I., Schmidt, E., Güntert, P. & Wider, G. Automated NMR resonance assignment strategy for RNA via the phosphodiester backbone based on high-dimensional through-bond APSY experiments. J. Biomol. NMR 59, 87-93 (2014)
  • Aeschbacher, T., Schmidt, E., Blatter, M., Maris, C., Duss, O., Allain, F. H.-T., Güntert, P. & Schubert, M. Automated and assisted RNA resonance assignment using NMR chemical shift statistics. Nucl. Acids Res. 41, e172 (2013)
  • Schmidt, E. & Güntert, P. Reliability of exclusively NOESY-based automated resonance assignment and structure determination of proteins. J. Biomol. NMR 57, 193-204 (2013)
  • Schmidt, E., Gath, J., Habenstein, B., Ravotti, F., Székely, K., Huber, M., Buchner, L., Böckmann, A., Meier, B. H. & Güntert, P. Automated solid-state NMR resonance assignment of protein microcrystals and amyloids. J. Biomol. NMR 56, 243–254 (2013)
  • Gottstein, D., Kirchner, D. K. & Güntert, P. Simultaneous single-structure and bundle representation of protein NMR structures in torsion angle space. J. Biomol. NMR 52, 351-364 (2012)
  • Rosato, A., Aramini, J. M., Arrowsmith, C., Bagaria, A., Baker, D., Cavalli, A., Doreleijers, J. F., Eletsky, A., Giachetti, A., Guerry, P., Gutmanas, A., Güntert, P., He. Y. F., Herrmann, T., Huang, Y. J., Jaravine, V., Jonker, H. R. A., Kennedy, M. A., Lange, O. F., Liu, G., Malliavin, T. E., Mani, R., Mao, B., Montelione, G. T., Nilges, M., Rossi, P., van der Schot, G., Schwalbe, H., Szyperski, T., Vendruscolo, M., Vernon, R., Vranken, W. F., de Vries, S., Vuister, G. W., Wu, B. Yang, Y. & Bonvin, A. M. J. J. Blind testing of routine, fully automated determination of protein structures from NMR data. Structure 20, 227–236 (2012)
  • Ikeya, T., Jee. J. G., Shigemitsu, Y., Hamatsu, J., Mishima, M., Ito, Y., Kainosho, M. & Güntert, P. Exclusively NOESY-based automated NMR assignment and structure determination of proteins. J. Biomol. NMR. 50, 137–146 (2011)
  • Güntert, P. Automated structure determination from NMR spectra. In Advances in Biomedical Spectroscopy. Volume 3: Biomolecular NMR Spectroscopy (Eds. A. Dingley & S. Pascal), IOS Press, Amsterdam, pp. 338–365 (2011)
  • Hefke, F., Bagaria, A., Reckel, S., Ullrich, S.J., Dötsch, V., Glaubitz, C. & Güntert P. Optimization of amino acid type-specific 13C and 15N labeling for the backbone assignment of membrane proteins by solution- and solid-state NMR with the UPLABEL algorithm. J. Biomol. NMR 49, 75-84 (2011)
  • Ikeya, T., Takeda, M., Yoshida, H., Terauchi, T., Jee, J., Kainosho, M. & Güntert, P. Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system. J. Biomol. NMR. 44, 261-272 (2009)
  • Ikeya, T., Terauchi, T., Güntert, P., Kainosho, M. Evaluation of stereo-array isotope labeling (SAIL) patterns for automated structural analysis of proteins with CYANA. Magn. Reson. Chem. 44, S152–S157 (2006)
  • Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE-identification in the NOESY spectra using the new software ATNOS. J. Biomol. NMR 24, 171–189 (2002)
  • Güntert, P. Structure calculation using automated techniques. Meth. Principles Med. Chem. 16, 39–66 (2002).
  • Herrmann, T., Güntert, P. & Wüthrich, K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. J. Mol. Biol. 319, 209–227 (2002)
  • Güntert, P., Billeter, M., Ohlenschläger, O., Brown, L. & Wüthrich, K. Conformational analysis of protein and nucleic acid fragments with the new grid search algorithm FOUND. J. Biomol. NMR 12, 543–548 (1998)
  • Banci, L., Bertini, I., Cremonini, M. A., Gori-Savellini, G., Luchinat, C., Wüthrich, K. & Güntert, P. PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics.J. Biomol. NMR 12, 553–557 (1998)
  • Mumenthaler, C., Güntert, P., Braun, W. & Wüthrich, K. Automated combined assignment of NOESY spectra and three-dimensional protein structure determination. J. Biomol. NMR 10, 351–362 (1997)
  • Güntert, P. Calculating protein structures from NMR data. Meth. Mol. Biol. 60, 157–194 (1997).
  • Güntert, P. Computer–supported protein structure determination by NMR. In Statistical mechanics, protein structure and protein–substrate interactions (Ed. S. Doniach), Plenum Press, New York, pp. 197–207 (1994).
  • Güntert, P., Berndt, K. D. & Wüthrich, K. The program ASNO for computer-supported collection of NOE upper distance constraints as input for protein structure determination. J. Biomol. NMR 3, 601–606 (1993)
  • Güntert, P. Neue Rechenverfahren für die Proteinstrukturbestimmung mit Hilfe der magnetischen Kernspinresonanz, Ph.D. Thesis ETH 10135 (1993)
  • Güntert, P. & Wüthrich, K. Improved efficiency of protein structure calculations from NMR data using the program DIANA with redundant dihedral angle constraints. J. Biomol. NMR 1, 447–456 (1991)
  • Güntert, P., Braun, W. & Wüthrich, K. Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA. J. Mol. Biol. 217, 517–530 (1991)
  • Güntert, P., Qian, Y. Q., Otting, G., Müller, M., Gehring, W. J. & Wüthrich K. Structure determination of the Antp(C39S) homeodomain from nuclear magnetic resonance data in solution using a novel strategy for the structure calculation with the programs DIANA, CALIBA, HABAS and GLOMSA. J. Mol. Biol. 217, 531–540 (1991)
  • Güntert, P., Braun, W., Billeter, M. & Wüthrich, K. Automated stereospecific 1H NMR assignments and their impact on the precision of protein structure determinations in solution. J. Am. Chem. Soc. 111, 3997–4004 (1989)

Further publications

All Publications of P. Güntert