2011-current, 2006-2010, 2001-2005, 1996-2000, 1995 and earlier


  • Yu, L.; Li, D.W. and Bruschweiler, R; Systematic Differences between Current Molecular Dynamics Force Fields To Represent Local Properties of Intrinsically Disordered Proteins. J. Phys. Chem. B. ASAP
  • Wardenfelt, S.; Xiang, X. Y.; Xie, M. Z.; Yu, L.; Bruschweiler-Li, L.; Bruschweiler, R., Broadband Dynamics of Ubiquitin by Anionic and Cationic Nanoparticle Assisted NMR Spin Relaxation. Angew Chem Int Edit, 148 (60)


  • Yu, L.; Li, D.W. and Bruschweiler, R; Balanced amino-acid specific molecular dynamics force field for the realistic simulation of both folded and disordered proteins. J. Chem. Theor. Comput. 1311 (16)
  • Li, D. W.; Xie, M. Z.; Bruschweiler, R., Quantitative Cooperative Binding Model for Intrinsically Disordered Proteins Interacting with Nanomaterials. J Am Chem Soc 10730 (142)
  • Jameson, G.; Bruschweiler, R., Active Learning Approach for an Intuitive Understanding of the Boltzmann Distribution by Basic Computer Simulations. J Chem Educ, 3910 (97)
  • Wang, C.; Timari, I.; Zhang, B.; Li, D. W.; Leggett, A.; Amer, A. O.; Bruschweiler-Li, L.; Kopec, R. E.; Bruschweiler, R., COLMAR Lipids Web Server and Ultrahigh-Resolution Methods for Two-Dimensional Nuclear Magnetic Resonance- and Mass Spectrometry-Based Lipidomics. J Proteome Res, 1674 (19)


  • Wang C, Zhang B, Timári I, Somogyi Á, Li DW, Adcox HE, Gunn JS, Bruschweiler-Li L and Brüschweiler R. Accurate and Efficient Determination of Unknown Metabolites in Metabolomics by NMR-Based Molecular Motif Identification. Analytical Chemistry, (91) 15686
  • Gregory, J; Yu, L; Hansen, AL; LI, D.W., Bruschweiler-Li, L. and Bruschweiler, R; Extreme Nonuniform Sampling for Protein NMR Dynamics Studies in Minimal Time. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, (141) 16829
  • Xie, MZ; Yu, L; Bruschweiler-Li, L; Xiang, XY; Hansen, AL; Bruschweiler, R; Functional protein dynamics on uncharted time scales detected by nanoparticle-assisted NMR spin relaxation. SCIENCE ADVANCES. (5) eaax5560
  • Knobloch, TJ; Ryan, NM; Bruschweiler-Li, L; Wang, C; Bernier, MC; Somogyi, A; Yan, PS; Cooperstone, JL; Mo, XK; Bruschweiler, RP; Weghorst, CM; Oghumu, S. Metabolic Regulation of Glycolysis and AMP Activated Protein Kinase Pathways during Black Raspberry-Mediated Oral Cancer Chemoprevention. METABOLITES. (9) 140
  • Istvan Timari, Cheng Wang, Alexandar L. Hansen, Gilson Costa dos Santos Jr, Sung Ok Yoon, Lei Bruschweiler-Li, and Rafael Bruschweiler Real-Time Pure Shift HSQC NMR for Untargeted Metabolomics. Anal. Chem. (91) 2304
  • Leggett A, Wang C, Li DW, Somogyi A, Bruschweiler-Li L and Brüschweiler R. Identification of Unknown Metabolomics Mixture Compounds by Combining NMR, MS, and Cheminformatics; Methods Enzymol. (615) 407


  • Cousin, SF; Kaderavek, P; Bolik-Coulon, N; Gu, Y; Charlier, C; Garber, L; Bruschweiler-Li, L; Marquardsen, T; Tyburn, JM; Bruschweiler, R; Ferrage, F; Time-Resolved Protein Side-Chain Motions Unraveled by High-Resolution Relaxometry and Molecular Dynamics Simulations; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, (140) 13456
  • Cousin, SF; Kaderavek, P; Bolik-Coulon, N; Gu, Y; Charlier, C; Garber, L; Bruschweiler-Li, L; Marquardsen, T; Tyburn, JM; Bruschweiler, R; Ferrage, F; Reprograming of Glucose Metabolism by Zerumbone Suppresses Hepatocarcinogenesis; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, (140) 13456
  • Xie, MZ; Li, DW; Yuan, JQ; Hansen, AL; Bruschweiler, R. Quantitative Binding Behavior of Intrinsically Disordered Proteins to Nanoparticle Surfaces at Individual Residue Level. BIOCHEMISTRY. (57) 5096
  • Yuan, JQ; Yuan, CH; Xie, MZ; Yu, L; Bruschweiler-Li, L; Bruschweiler, R; The Intracellular Loop of the Na+/Ca2+ Exchanger Contains an “Awareness Ribbon”-Shaped Two-Helix Bundle Domain; CHEMISTRY-A EUROPEAN JOURNAL. (24) 16997
  • Yuan J, Zhang B, Wang C, Bruschweiler R. Carbohydrate background removal in metabolomics samples.;Anal. Chem. 2018 2018, 90 (24), pp 14100–14104
  • Li D, Hansen AL, Bruschweiler-Li L, Brüschweiler R.. Non-Uniform and Absolute Minimal Sampling for High-Throughput Multidimensional NMR Applications..;Chemistry. 2018 , 24, 11535-11544
  • Zhang B, Xie M, Bruschweiler-Li L, Brüschweiler R. Nanoparticle-Assisted Metabolomics..;Metabolites. 2018, 8, 21


  • Wang C, He L, Li DW, Bruschweiler-Li L, Marshall AG, Brüschweiler R. Accurate Identification of Unknown and Known Metabolic Mixture Components by Combining 3D NMR with Fourier Transform Ion Cyclotron Resonance Tandem Mass Spectrometry.;J Proteome Res. 2017 Oct 6;16(10):3774-3786
  • Davulcu O, Peng Y, Brüschweiler R, Skalicky JJ, Chapman MS.;Elevated μs-ms timescale backbone dynamics in the transition state analog form of arginine kinaseJ Struct Biol. 2017  pii: S1047-8477(17)30082-5
  • Chowdhary V, Teng KY, Thakral S, Zhang B, Lin CH, Wani N, Bruschweiler-Li L, Zhang X, James L, Yang D, Junge N, Brüschweiler R, Lee WM, Ghoshal K.; miRNA-122 Protects Mice and Human Hepatocytes from Acetaminophen Toxicity by Regulating Cytochrome P450 Family 1 Subfamily A Member 2 and Family 2 Subfamily E Member 1 Expression.; Am J Pathol. 2017 Dec;187(12):2758-2774
  • Zhang B., Yuan J., Brüschweiler R.;Differential Attenuation of NMR Signals by Complementary Ion-Exchange Resin Beads for De Novo Analysis of Complex Metabolomics MixturesChemistry. 2017, ASAP
  • Hansen A., Li, D., Wang, C. and Brüschweiler R.;Absolute Minimal Sampling of Homonuclear 2D NMR TOCSY Spectra for High-Throughput Applications of Complex MixturesAngew Chem Int Ed Engl. 2017, ASAP
  • Li, D., Wang, C. and Brüschweiler R.;Maximal clique method for the automated analysis of NMR TOCSY spectra of complex mixturesJ. Bio. NMR 2017, 68, 195-202
  • Hoffmann F., Li, D., Sebastiani, D. and Brüschweiler R.;Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of UnknownsJ. Phys. Chem. A 2017, 121, 3071
  • Peng, Y.,Hansen, A., Bruschweiler-Li, L.,Davulcu, O.,Skalicky, J.,Chapman, M. and Brüschweiler R.;The Michaelis Complex of Arginine Kinase Samples the Transition State at a Frequency That Matches the Catalytic RateJ. Am. Chem. Soc. 2017, 139, 4846
  • Gu Y., Li, D. and Brüschweiler R.;Statistical Database Analysis of the Role of Loop Dynamics for Protein-Protein Complex Formation and AllosteryBioinformatics. 2017, 33, 1814-1819










  • S. A. Showalter, L. Bruschweiler-Li, E. Johnson, F. Zhang, and R. Brüschweiler, Quantitative Lid Dynamics of MDM2 Reveals Differential Ligand Binding Modes of the p53-Binding Cleft, J. Am. Chem. Soc. 130, 6472-6478 (2008)
  • S. L. Robinette, F. Zhang, L. Bruschweiler-Li, and R. Brüschweiler, Web Server Based Complex Mixture Analysis by NMR, Anal. Chem. 80, 3606-3611 (2008).
  • N.A. Lakomek, K.F. Walter, C. Farès, O.F. Lange, B.L. de Groot, H. Grubmüller, R. Brüschweiler, A. Munk, S. Becker, J. Meiler, and C. Griesinger, Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics, J Biomol NMR, 41, 139-155 (2008)
  • F. Zhang, L. Bruschweiler-Li, S.L. Robinette, and R. Brüschweiler, Self-consistent metabolic mixture analysis by heteronuclear NMR. Application to a human cancer cell line, Anal. Chem. 80, 7549-7553 (2008).
  • J.C. Hus, L. Salmon, G. Bouvignies, J. Lotze, M. Blackledge, and R. Brüschweiler, 16-Fold Degeneracy of Peptide Plane Orientations from Residual Dipolar Couplings: Analytical Treatment and Implications for Protein Structure Determination, J. Am. Chem. Soc. 130, 15927-15937 (2008).
  • D. A. Snyder, A. Ghosh, F. Zhang, T. Szyperski, and R. Brüschweiler, Z-matrix formalism for quantitative noise assessment of covariance nuclear magnetic resonance spectra, J Chem Phys, 129, 104511-104518 (2008).
  • E. Johnson, S.A. Showalter, and R. Brüschweiler, A multifaceted approach to the Interpretation of NMR Order Parameters: A case study of a dynamic alpha-Helix, J. Phys. Chem. B. 112, 6203-6210 (2008).
  • E. Johnson, L. Bruschweiler-Li, S. A. Showalter, G. W. Vuister, F. Zhang, and R. Brüschweiler, Structure and dynamics of Ca2+-binding domain 1 of the Na+/Ca2+ exchanger in the presence and in the absence of Ca2+, J. Mol. Biol. 377, 945-55 (2008)
  • D. A. Snyder, F. Zhang, S. L. Robinette, L. Bruschweiler-Li, and R. Brüschweiler, Non-negative matrix factorization of two-dimensional NMR spectra: application to complex mixture analysis, J. Chem. Phys. 128, 052313 (2008).
  • W. Yang, H. Nymeyer, H.-X. Zhou, B. Berg, and R. Brüschweiler, Quantitative computer simulations of biomolecules: A snapshot, J. of Comp. Chem., 29, 4, 668-672 (2008).




  • R. Fu, W. Brey, K. Shetty, P. Gorkov, S. Saha, J. R. Long, S. C. Grant, E. Y. Chekmenev, J. Hu, Z. Gan, M. Sharma, F. Zhang, T. M. Logan, R. Brüschweiler, A. Edison, A. Blue, J. R. Dixon, W. D. Markiewicz, and T. A. Cross, Ultra-wide bore 900 MHz high-resolution NMR at the National High Magnetic Field Laboratory, Journal of Magnetic Resonance, 177, 1-8 (2005).
  • F. Zhang, N. Trbovic, and R. Brüschweiler, Double-quantum biased covariance spectroscopy: Application to the 2D INADEQUATE Experiment, J. Magn. Reson. 174, 219-222 (2005).
  • G. Bouvignies, P. Bernado, S. Meier, K. Cho, S. Grzesiek, R. Brüschweiler, M. Blackledge, Identification of slow correlated motions in proteins using residual dipolar and hydrogen-bond scalar couplings. Proc. Natl. Acad. Sci. U S A. 102, 13885-13890 (2005).
  • M.F. Yang, M. Lei, R. Brüschweiler, S.H. Huo, Initial conformational changes of human transthyretin under partially denaturing conditions, Biophy. J. 89, 433-443 (2005).





  • J. Czernek and R. Brüschweiler, Geometric dependence of 3hJ(31P – 15N) and 2hJ(31P – 1H) scalar couplings in protein-nucleotide complexes. J. Am. Chem. Soc. 123, 11079-11080 (2001)
  • J. J. Prompers and R. Brüschweiler, Reorientational eigenmode dynamics: A combined MD/NMR relaxation analysis method for flexible parts in globular proteins. J. Am. Chem. Soc. 123, 7305-7313 (2001)
  • R. Brüschweiler, Structural dynamics of proteins studied by NMR: Basic principles in Spectroscopic Techniques in Biophysics (Eds. G. M. Giacometti and G. Giacometti), IOS Press (2001).
  • J. Meiler, J. J. Prompers, W. Peti, C. Griesinger, and R. Brüschweiler, Model-free approach to the dynamic interpretation of residual dipolar couplings in globular proteins. J. Am. Chem. Soc. 123, 6098-6107 (2001).
  • J. J. Prompers, C. Scheurer, and R. Brüschweiler, Characterization of NMR-relaxation active motions of a partially folded A-state Analogue of ubiquitin J. Mol. Biol. 305, 1085-1097 (2001).
  • J. J. Prompers, S. F. Lienin, and R. Brüschweiler, Collective reorientational motion and nuclear spin relaxation in proteins, In Biocomputing: Proceedings of the 2001 Pacific Symposium; Altman, R. B., Dunker, A. K., Hunter, L., Lauderdale, K., Klein, T. E., Eds.; World Scientific: Singapore; 79-88 (2001).


  • R. Brüschweiler, Novel strategy for database searching in spin Liouville space by NMR ensemble computing. Phys. Rev. Lett. 85, 4815-4818 (2000).
  • J. J. Prompers and R. Brüschweiler, Thermodynamic interpretation of NMR relaxation parameters in proteins in the presence of motional correlations. J. Phys. Chem. B 104, 11416-11424 (2000).
  • D. A. Case, C. Scheurer, and R. Brüschweiler, Static and dynamic effects on vicinal scalar J couplings in proteins and peptides: A MD/DFT analysis. J. Am. Chem. Soc. 122, 10390-10397 (2000).
  • S. F. Lienin and R. Brüschweiler, Characterization of collective and anisotropic reorientational protein dynamics. Phys. Rev. Lett. 84, 5439-5442 (2000).
  • M. Woodward and R. Brüschweiler, Solution of the Deutsch-Josza Problem by NMR Ensemble Computing without Sensitivity Scaling, LANL e-print quant-ph/0006024 (2000).


  • C. Scheurer and R. Brüschweiler, Quantum-chemical characterization of nuclear spin-spin couplings across hydrogen bonds. J. Am. Chem. Soc. 121, 8661-8662 (1999).
  • C. Scheurer, N. R. Skrynnikov, S. F. Lienin, S. K. Straus, R. Brüschweiler, and R. R. Ernst, Effects of dynamics and environment on 15N chemical shielding anisotropy in proteins. A combination of density functional theory, molecular dynamics simulation, and NMR relaxation. J. Am. Chem. Soc. 121, 4242-4251 (1999).


  • Z. L. Mádi, R. Brüschweiler, and R. R. Ernst, One- and two-dimensional ensemble quantum computing in spin Liouville space. J. Chem. Phys. 109, 10603-10611 (1998).
  • S. F. Lienin, T. Bremi, B. Brutscher, R. Brüschweiler, and R. R. Ernst, Anisotropic intramolecular backbone dynamics of ubiquitin characterized by NMR relaxation and MD computer simulation. J. Am. Chem. Soc. 120, 9870-9879 (1998).
  • E. B. Fel’dman, R. Brüschweiler, and R. R. Ernst, From regular to erratic quantum dynamics in long spin 1/2 chain with an XY Hamiltonian. Chem. Phys. Lett. 294, 297-304 (1998).
  • N. R. Skrynnikov, S. F. Lienin, R. Brüschweiler, and R. R. Ernst, Efficient scalar spin relaxation in the rotating for matched radio-frequency fields. J. Chem. Phys. 108, 7662-7669 (1998).
  • S. F. Lienin, R. Brüschweiler, and R. R. Ernst, Rotational motion of a solute molecule in a highly viscous liquid studied by 13C NMR: 1,3-dibromoadamantane in polymeric chlorotrifluoroethene. J. Magn. Reson. 131, 184-190 (1998).
  • R. Brüschweiler, Dipolar averaging in NMR spectroscopy: From polarization transfer to cross relaxation. Prog. NMR Spectrosc. 32, 1-19 (1998).
  • R. Brutscher, T. Bremi, N. R. Skrynnikov, R. Brüschweiler, and R. R. Ernst, Quantitative investigation of dipole-CSA cross-correlated relaxation by ZQ/DQ Spectroscopy. J. Magn. Reson. 130, 346-351 (1998).
  • R. Brüschweiler, Nuclear spin dynamics and molecular motion, Habilitationsschrift, Department of Chemistry at ETH Zürich (1998).



  • R. Brüschweiler, Three-spin-interaction in liquid-state NMR. J. Chem. Phys. 105, 6164-6167 (1996).
  • R. Brüschweiler, Cross-correlation induced J coupling. Chem. Phys. Lett. 257, 119-122 (1996).
  • R. R. Ernst, M. J. Blackledge, T. Bremi, R. Brüschweiler, M. Ernst, C. Griesinger, Z. L. Mádi, J. W. Peng, J. M. Schmidt, and P. Xu, Intramolecular dynamics of biomolecules, possibilities and limitations in NMR as a structural tool for macromolecules: current status and future directions, Eds. B. D. N. Rao and M. D. Kemple, Plenum Press, New York, 1996



  • J. Yao, R. Brüschweiler, H. J. Dyson, and P. E. Wright, Differential side chain hydration in a linear peptide containing a type VI turn. J. Am. Chem. Soc. 116, 12051-12052 (1994).
  • R. Brüschweiler and D. A. Case, Adding harmonic motion to the Karplus equation for spin-spin coupling. J. Am. Chem. Soc. 116, 11199-11200 (1994).
  • R. Brüschweiler and P. E. Wright, NMR order parameters of biomolecules – A new analytical representation and application to the Gaussian axial fluctuation model. J. Am. Chem. Soc. 116, 8426-8427 (1994).
  • R. Brüschweiler and P. E. Wright, Water self-diffusion model for protein-water NMR cross relaxation. Chem. Phys. Lett. 229, 75-81 (1994).
  • R. Brüschweiler and D. A. Case, Characterization of biomolecular structure and dynamics by NMR cross relaxation. Prog. NMR Spectrosc. 26, 27-58 (1994).
  • R. Brüschweiler and D. A. Case, A collective NMR relaxation model applied to protein dynamics. Phys. Rev. Lett. 72, 940-943 (1994).
  • R. Brüschweiler, Connections between NMR measurements and theoretical models of structural dynamics in solution in NMR probes of molecular dynamics, Ed. R. Tycko, Kluwer (1994).


  • G. S. Merutka, D. Morikis, R. Brüschweiler, and P. E. Wright, Direct NMR evidence for multiple conformations in a highly helical model peptide. Biochemistry 32, 13089-13097 (1993).
  • M. Akke, R. Brüschweiler, and A. G. Palmer, NMR order parameters and free energy: An analytical approach and its application to Calbindin D9k. J. Am. Chem. Soc. 115, 9832-9833 (1993).
  • M. J. Blackledge, R. Brüschweiler, C. Griesinger, J. M. Schmidt, P. Xu, and R. R. Ernst, Conformational backbone dynamics of the cyclic decapeptide antamanide. Application of a new multiconformational search algorithm based on NMR data. Biochemistry 32, 10960-10974 (1993).
  • J. M. Schmidt, R. Brüschweiler, R. R. Ernst, R. L. Dunbrack, D. Joseph, and M. Karplus, Molecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the CHARMM force field. J. Am. Chem. Soc. 115, 8747-8756 (1993).
  • D. Morikis, R. Brüschweiler, and P. E. Wright, Determination of local ligand conformations in slowly tumbling proteins: Application to heme propionates in leghemoglobin. J. Am. Chem. Soc. 115, 6238-6246 (1993).
  • R. M. Brunne, W. F. van Gunsteren, R. Brüschweiler, and R. R. Ernst, Molecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the GROMOS force field. J. Am. Chem. Soc. 115, 4764-4768 (1993).


1991 and earlier

  • R. Brüschweiler, Structural dynamics of biomolecules monitored by nuclear magnetic resonance relaxation, Ph.D. thesis, ETH, No. 9466 (1991).
  • R. R. Ernst, M. Blackledge, S. Boentges, J. Briand, R. Brüschweiler, M. Ernst, C. Griesinger, Z. L. Mádi, and O.W. Sørensen, in Proteins, Structure, Dynamics, Design (Eds.: V. Renugopalakrishnan, P.R. Carey, I.C.P. Smith, S.G. Huang, A.C. Storer), ESCOM, Leiden (1991).
  • R. Brüschweiler, M. Blackledge, and R. R. Ernst, Multi-conformational peptide dynamics derived from NMR data: A new search algorithm and its application to antamanide. J. Biomol. NMR 1, 3-11 (1991).
  • B. Roux, R. Brüschweiler, and R. R. Ernst, The structure of gramicidin A in dimethylsulfoxide/acetone. Eur. J. Biochem. 194, 57-60 (1990).
  • C. Griesinger, R. Brüschweiler, Z. L. Mádi, O. W. Sørensen, and R. R. Ernst, Recent achievements in multidimensional NMR. Macromol. Chem., Macromol. Symp. 34, 17 (1990).
  • R. Brüschweiler, C. Griesinger, and R. R. Ernst, Correlated motion monitored by NMR relaxation in the rotating frame. A source of structural and dynamic information of macromolecules. J. Am. Chem. Soc. 111, 8034-8035 (1989)
  • R. Brüschweiler, C. Griesinger, O. W. Sørensen, and R. R. Ernst, Combined use of hard and soft pulses for ω1 decoupling in two-dimensional NMR spectroscopy. J. Magn. Reson. 78, 178-185 (1988).
  • R. Brüschweiler, J. C. Madsen, C. Griesinger, O. W. Sørensen, and R. R. Ernst, Two-dimensional NMR spectroscopy with soft pulses. J. Magn. Reson. 73, 380-385 (1987).
  • R. Kind, O. Liechti, R. Brüschweiler, J. Dolinsek, and R. R. Blinc, 87Rb NMR study of the paraelectric-antiferroelectric phase transition in Rb0.22(ND4)0.78D2PO4. Phys. Rev. B 36, 13-19 (1987).

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