Ester-linked hen egg white lysozyme shows a compact fold in a molecular dynamics simulation - possible causes and sensitivity of experimentally observable quantities to structural changes maintaining this compact fold. A. P. Eichenberger, L. J. Smith and W. F. van Gunsteren FEBS J. 2012, 279, 299-315.
Charge-state dependent compaction and dissociation of protein complexes: Insights from ion mobility and molecular dynamics. Z. Hall, A. Politis, M. F. Bush, L. J. Smith and C. V. Robinson J. Amer. Chem. Soc. 2012, 134, 3429-3438.
Characterization of an alternative low energy fold for bovine alpha-lactalbumin formed by disulfide bond shuffling. S. Lewney and L. J. Smith Proteins: Structure, Function and Bioinformatics 2012, 80, 913-919.
Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data. J. R. Allison, S. Hertig, J. H. Missimer, L. J. Smith, M. O. Steinmetz and J. Dolenc J. Chem. Theory and Computation 2012, 8, 3430-3444.
Multiple binding modes for palmitate to barley lipid transfer protein facilitated by the presence of proline 12. L. J. Smith, W. F. van Gunsteren and J. R. Allison Protein Sci. 2013, 22, 56-64.
Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data. A. P. Eichenberger, W. F. van Gunsteren and L. J. Smith J. Biomol. NMR 2013, 55, 339-353.
The Dynamics of Lysozyme from Bacteriophage Lambda in Solution Probed by NMR and MD Simulations. L. J. Smith, A. M. Bowen, A. Di Paolo, A. Matagne and C. Redfield ChemBioChem. 2013, 14, 1780-1788.
Comparison of the backbone dynamics of wild-type Hydrogenobacter thermophilus cytochrome c552 and its b-type variant. K. Tozawa, S. Ferguson, C. Redfield and L. J. Smith J. Biomol NMR 2015, 62, 221-231.
Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations. L. J. Smith, W. F. van Gunsteren and N. Hansen Eur. Biophys. J. 2015, 44, 235-247.
On the use of time-averaging restraints when deriving biomolecular structure from 3J-coupling values obtained from NMR experiments. L. J. Smith, W. F. van Gunsteren and N. Hansen J. Biomol NMR 2016, 66, 69-83.
A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents. L. J. Smith, G. Rought Whitta, J. Dolenc, D. Wang, W. F. van Gunsteren Bioorg. Med. Chem. 2016, 24, 4936-4948.
Deriving structural information from experimentally measured data on biomolecules. W. F. van Gunsteren, J. R. Allison, X. Daura, J. Dolenc, N. Hansen, A. E. Mark, C. Oostenbrink, V. H. Rusu, and L. J. Smith Angew. Chem. Int. Ed. 2016, 55, 15990-16010.
Interpretation of Seemingly Contradictory Data: Low NMR S2 Order Parameters Observed in Helices and High NMR S2 Order Parameters in Disordered Loops of the Protein hGH at Low pH. L. J. Smith, R. Athill, W. F. van Gunsteren and N. Hansen Chem. Eur. J. 2017, 23, 9585-9591.
Using Complementary NMR Data Sets To Detect Inconsistencies and Model Flaws in the Structure Determination of Human Interleukin-4 L.J. Smith, W. F. van Gunsteren and N. Hansen J. Phys. Chem. B 2017, 121, 7055-7063.