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... by Eichenberger, A, Smith, L, van Gunsteren, W

Molecular dynamics simulations of human alpha-lactalbumin: changes to the structural and dynamical properties of the protein at low pH. by Smith, L, Dobson, C, van Gunsteren, W

Side-chain conformational disorder in a molten globule: molecular dynamics simulations of the A-state of human alpha-lactalbumin. by Smith, L, Dobson, C, van Gunsteren, W

On the use of time-averaging restraints when deriving biomolecular structure from 3J-coupling values obtained from NMR experiments by Smith, L, van Gunsteren, W, Hansen, N

Assessing equilibration and convergence in biomolecular simulations. by Smith, L, Daura, X, van Gunsteren, W

Molecular dynamics simulations of Hydrogenobacter thermophilus cytochrome c552: comparisons of the wild-type protein, a b-type variant, and the apo state. by Smith, L, Davies, R, van Gunsteren, W

Characterization of the denaturation of human alpha-lactalbumin in urea by molecular dynamics simulations. by Smith, L, Jones, R, van Gunsteren, W

Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data by Eichenberger, A, van Gunsteren, W, Smith, L

Computer simulation of urea-water mixtures: A test of force field parameters for use in biomolecular simulation by Smith, L, Berendsen, H, van Gunsteren, W

Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data. by Eichenberger, A, van Gunsteren, W, Smith, L

Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations by Smith, L, van Gunsteren, W, Hansen, N

Entropy calculations on the molten globule state of a protein: side-chain entropies of alpha-lactalbumin. by Schäfer, H, Smith, L, Mark, A, van Gunsteren, W

Comparison of MD simulations and NMR experiments for hen lysozyme. Analysis of local fluctuations, cooperative motions, and global changes. by Smith, L, Mark, A, Dobson, C, van Gunsteren, W

Molecular dynamics simulations of barley and maize lipid transfer proteins show different ligand binding preferences in agreement with experimental data. by Smith, L, Roby, Y, Allison, JR, van Gunsteren, W

Molecular dynamics simulations of peptide fragments from hen lysozyme: insight into non-native protein conformations. by Smith, L, Mark, A, Dobson, C, van Gunsteren, W

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 by Smith, L, Athill, R, van Gunsteren, W, Hansen, N

Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment. by Schmid, N, Bolliger, C, Smith, L, van Gunsteren, W

On the use of 3J-coupling NMR Data to derive structural information on proteins by Smith, LJ, van Gunsteren, W, Stankiewicz, B, Hansen, N

Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability by Winger, M, Yu, H, Redfield, C, Van Gunsteren, W

Temperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observations. by Gattin, Z, Riniker, S, Hore, P, Mok, K, van Gunsteren, W