Publications

K. Zumpfe, M. Berbon, B. Habenstein, A. Loquet, A. A. Smith. Analytical framework to understand the origins of methyl side-chain dynamics in protein assemblies. J. Am. Chem. Soc. 2024, 146, 8164, pdf SI
C. Champion, M. Lehner, A.A. Smith, F. Ferrage, N. Bolik-Coulon, S. Riniker. Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin. J. Chem. Phys. 2024, 160, 104105. pdf SI
A. A. Smith, E.M. Pacull, S. Stecher, P. W. Hildebrand, A. Vogel, D. Huster. Analysis of the Dynamics of the Human Growth Hormone Secretagogue Receptor Reveals Insights into the Energy Landscape of the Molecule. Angew. Chem. Int. Ed. 2023, 62, e20230200, pdf SI
F. Fandrei, T. Havrišák, L. Opálka, O. Engberg, A. A. Smith, P. Pullmannová, Norbert Kučerka, V. Ondrejčeková, B. Demé, L. Nováková, M. Steinhart, K. Vávrová, D. Huster. The intriguing molecular dynamics of Cer[EOS] in rigid skin barrier lipid layers requires improvement of the model. J. Lipid Res. 2023, 64, 100356. pdf SI
A. A. Smith. Interpreting NMR dynamic parameters via the separation of reorientational motion in MD simulation. J. Magn. Reson. Open. 2022, 10-11, 100045. pdf
A. A. Smith, A. Vogel, O. Engberg, P. H. Hildebrand, D. Huster. A method to construct the dynamic landscape of a bio-membrane with experiment and simulation. Nature Commun. 2022, 13, 108. pdf SI movies
A. A. Malär, M. Callon, A. A. Smith, S. Wang, L. Lecoq, C. Pérez-Segura, J. A. Hadden-Perilla, A. Böckmann, B. H. Meier. Experimental characterization of the Hepatitis B virus capsid dynamics by solid-state NMR. Front. Mol. Biosci. 2022, 8, 807577. pdf SI
K. Zumpfe, A.A. Smith. Model Free or Not? Front. Mol. Biosci. 2021, 8, 727553. pdf SI
A.A. Smith, M. Ernst, B.H. Meier, F. Ferrage. How wide is the window opened by high-resolution relaxometry on the internal dynamics of proteins in solution? J. Biomol. NMR. 2021, 75, 119-131. pdf SI
A. A. Smith, M. Ernst, S. Riniker, B. H. Meier. Localized and collective motions in HET-s(218-289) Fibrils from Combined NMR Relaxation and MD Simulation. Angew. Chem. Int. Ed. 2019, 58, 9383-9388. pdf SI
A. A. Smith, M. Ernst. B. H. Meier, F. Ferrage. Reducing bias in the analysis of solution-state NMR data with dynamics detectors. J. Chem. Phys. 2019, 151, 034102. pdf SI
S. Penzel, A. A. Smith, M. Ernst, B. H. Meier. Setting the magic angle for fast magic-angle spinning probes. J. Magn. Reson. 2018, 293, 115-122. pdf
A. A. Smith, M. Ernst, B. H. Meier. Optimized ‘detectors’ for dynamics analysis in solid-state NMR. J. Chem. Phys. 2018, 148, 045104. pdf SI
A. A. Smith, M. Ernst, B. H. Meier. Because the light is better here: correlation-time analysis by NMR. Angew. Chem. Int. Ed. 2017, 56, 13778-13783. pdf SI
A. A. Smith. INFOS: spectrum fitting software for NMR analysis. J. Biomol. NMR. 2017, 67, 77-94. (Software download: infos.sourceforge.net) pdf SI
A. A. Smith, F. Ravotti, E. Testori, R. Cadalbert, M. Ernst, A. Böckmann, B. H. Meier. Partially- deuterated samples of HET-s(218-289) fibrils: assignment and deuterium isotope effect. J. Biomol. NMR. 2017, 67, 109-119. pdf
A. A. Smith, E. Testori, R. Cadalbert, B.H. Meier, M. Ernst. Characterization of fibril dynamics on three timescales by solid-state NMR. J. Biomol. NMR. 2016, 65, 171-91. pdf SI correction
M. Kaushik, T. Bahrenberg, T.V. Can, M.A. Caporini, R. Silvers, J. Heiliger, A. A. Smith, H. Schwalbe, R. G. Griffin, B. Corzilius. Gd(III) and Mn(II) complexes for dynamic nuclear polarization: small molecular chelate polarizing agents and applications with site-direct spin labeling of proteins. Phys. Chem. Chem. Phys. 2016, 18, 27205-27218. pdf
S. Penzel, A. A. Smith, V. Agarwal, A. Hunkeler, M. L. Org, A. Samoson, A. Böckmann, M. Ernst, B. H. Meier. Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling based transfer methods. J. Biomol. NMR. 2015, 63, 165-186. pdf SI
B. Corzilius, L. B. Andreas, A. A. Smith, Q. Z. Ni, R. G. Griffin. Paramagnetic induced signal quenching in MAS-DNP experiments in frozen homogeneous solutions. J. Magn. Reson. 2014. 240, 113-123. pdf SI
B. Corzilius, V. K. Michaelis, S. A. Penzel, E. Ravera, A. A. Smith, C. Luchinat, R. G. Griffin. Dynamic Nuclear Polarization of 1H, 13C, and 59Co in a Tris(ethylenediamine)cobalt(III) Crystalline Lattice Doped with Cr(III). J. Am. Chem. Soc. 2014, 136, 11716-11727. pdf SI
T. M. Swager, R. G. Griffin, O. Haze, B. Corzilius, A. A. Smith. Radical polarizing agents for dynamic nuclear polarization. 2014, US Patent No. 8715621
A. A. Smith, B. Corzilius, O. Haze, T. M. Swager, R. G. Griffin. Observation of strongly forbidden solid effect DNP transitions via electron-electron double resonance detected NMR. J. Chem. Phys. 2013, 139, 214201. pdf
T. C. Ong, M. L. Mak-Jurkauskas, J. J. Walish, V. K. Michaelis, B. Corzilius, A. A. Smith, A. M. Clausen, J. C. Cheetham, T. M. Swager, R. G. Griffin. Solvent-free dynamic nuclear polarization of amorphous and crystalline ortho-terphenyl. J. Phys. Chem. B. 2013, 117, 3040-3046. pdf SI
V. K. Michaelis, B. Corzilius, A. A. Smith, R. G. Griffin. Dynamic Nuclear Polarization of 17O: Direct Polarization. J. Phys. Chem. B. 2013, 117, 14894-14906. pdf SI
V. K. Michaelis*, A. A. Smith*, B. Corzilius, O. Haze, T. M. Swager, R. G. Griffin. High-Field 13C Dynamics Nuclear Polarization with a Radical Mixture. J. Am. Chem. Soc. 2013, 135, 2935-2938. pdf SI
B. Corzilius, A. A. Smith, R. G. Griffin. Solid effect in magic angle spinning dynamic nuclear polarization. J. Am. Chem. Soc. 2012, 137, 054201. pdf SI
A. A. Smith, B. Corzilius, A. B. Barnes, T. Maly, R. G. Griffin. Solid effect dynamic nuclear polarization and polarization pathways. J. Chem. Phys. 2012, 136, 015101. pdf
A. A. Smith, B. Corzilius, J. Bryant, R. DeRocher, P. Woskov, R. Temkin. R. G. Griffin. A 140 GHz Pulsed EPR/212 MHz NMR Spectrometer for DNP Studies. J. Magn. Res. 2012, 223, 170-179. pdf SI
M. K. Kiesewetter, B. Corzilius, A. A. Smith, R. G. Griffin, T. M. Swager. Dynamic nuclear polarization with a water-soluble rigid biradical. J. Am. Chem. Soc. 2012, 134, 4537-4540. pdf SI
O. Haze, B. Corzilius, A. A. Smith, R. G. Griffin, T. M. Swager. Water-soluble narrow-line radicals for dynamic nuclear polarization. J. Am. Chem. Soc. 2012, 134, 14287-14290. pdf SI
E. L. Dane, B. Corzilius, E. Rizzato, P. Stocker, T. Maly, A. A. Smith, R. G. Griffin, O. Ouari, P. Tordo, T. M. Swager. Rigid orthogonal bis-TEMPO biradicals with improved solubility for dynamic nuclear polarization. J. Org. Chem. 2012, 77, 1789-1797. pdf SI
K. Yokoyama, A. A. Smith, B. Corzilius, R. G. Griffin, J. A. Stubbe. Equilibration of tyrosyl radicals (Y356•, Y731•, Y730•) in the radical propagation pathway of the Escherichia coli class Ia ribonucleotide reductase. J. Am. Chem. Soc. 2011, 133, 18420-18432. pdf SI
B. Corzilius, A. A. Smith, A. B. Barnes, C. Luchinat, I. Bertini, R. G. Griffin. High-field dynamic nuclear polarization with high-spin transition metal ions. J. Am. Chem. Soc. 2011, 133, 5648-5651. pdf SI
K.-N. Hu, G.T. Debelouchina, A. A. Smith, R. G. Griffin. Quantum mechanical theory of dynamic nuclear polarization in solid dielectrics. J. Chem. Phys. 2011, 134, 125105. pdf SI
T. Maly, L. B. Andreas, A. A. Smith, R. G. Griffin. 2H-DNP-enhanced 2H–13C solid-state NMR correlation spectroscopy. Phys. Chem. Chem. Phys. 2010, 12, 5872-5878. pdf
A. A. Smith, M. D. Drake, A.K. Rahim, J.D. Roberts. Determination of the dihedral angle of the monoanion of succinic acid aprotic media. J. Phys. Chem. A. 2008, 112, 12367-12371. pdf
A. A. Smith, P. D. Gujrati. Solubility in compressible polymers: Beyond the regular solution theory. Eur. Polym. J. 2006, 43, 425-459. pdf

Membrane Protein Dynamics A.A. Smith et al. explore the dynamics and energy landscape of the Growth Hormone Secretagogue Receptor using detector analysis of MD simulations coupled with NMR spectroscopy.

Correlation-Time Analysis in NMR M. Ernst, B. H. Meier, and A. A. Smith examine potential pitfalls for the NMR analysis of protein dynamics and propose the use of dynamics detectors to characterize different ranges of correlation times.

Analyzing Molecular Motion with NMR Spectroscopy
An article about our recent research:
www.chemistryviews.org

Publications

Address

Contact

Links