An improved OPLS-AA force field for carbohydrates von Kony, D., Damm, W., Stoll, S., Van Gunsteren, W. F.

Volltext

The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation von Daura, X, Gademann, K, Schäfer, H, Jaun, B, Seebach, D, van Gunsteren, W F

Volltext

Entropic Contributions in Cosolvent Binding to Hydrophobic Solutes in Water von van der Vegt, N. F. A, van Gunsteren, W. F

Volltext

Computer Simulation of Proton Transfers of Small Acids in Water von Billeter, S. R, van Gunsteren, W. F

Volltext

Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme von Soares, T. A., Daura, X., Oostenbrink, C., Smith, L. J., van Gunsteren, W. F.

Volltext

Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations von Peter, C, Daura, X, van Gunsteren, W F

Volltext

Simulations of the Estrogen Receptor Ligand-Binding Domain:  Affinity of Natural Ligands and Xenoestrogens von Oostenbrink, B. Chris, Pitera, Jed W, van Lipzig, Marola M. H, Meerman, John H. N, van Gunsteren, Wilfred F

Volltext

The Importance of Solute−Solvent van der Waals Interactions with Interior Atoms of Biopolymers von Pitera, Jed W, van Gunsteren, Wilfred F

Volltext

Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations von Heinz, Tim N., van Gunsteren, Wilfred F., Hünenberger, Philippe H.

Volltext

Folding-unfolding thermodynamics of a β-heptapeptide from equilibrium simulations von Daura, Xavier, van Gunsteren, Wilfred F., Mark, Alan E.

Volltext

Hydration of Proteins: A Comparison of Experimental Residence Times of Water Molecules Solvating the Bovine Pancreatic Trypsin Inhibitor with Theoretical Model Calculations von Brunne, R.M., Liepinsh, E., Otting, G., Wüthrich, K., van Gunsteren, W.F.

Volltext

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

Volltext

Dielectric Properties of Proteins from Simulation: The Effects of Solvent, Ligands, pH, and Temperature von Pitera, Jed W., Falta, Michael, van Gunsteren, Wilfred F.

Volltext

Assessing the effect of conformational averaging on the measured values of observables von Bürgi, R, Pitera, J, van Gunsteren, W F

Volltext

Simulation of the Substrate Cavity Dynamics of Quercetinase von van den Bosch, M., Swart, M., van Gunsteren, W.F., Canters, Gerard W.

Volltext

Reversible peptide folding in solution by molecular dynamics simulation von Daura, X, Jaun, B, Seebach, D, van Gunsteren, W F, Mark, A E

Volltext

Protein structures from NMR von Kaptein, R, Boelens, R, Scheek, R. M, Van Gunsteren, W. F

Volltext

On the similarity of properties in solution or in the crystalline state: a molecular dynamics study of hen lysozyme von Stocker, U, Spiegel, K, van Gunsteren, W F

Volltext

MOLECULAR-DYNAMICS SIMULATION OF THE TRANSPORT OF SMALL MOLECULES ACROSS A POLYMER MEMBRANE von SOK, RM, BERENDSEN, HJC, VANGUNSTEREN, WF

Volltext

Simulation of the thermal denaturation of hen egg white lysozyme: trapping the molten globule state von Mark, Alan E, Van Gunsteren, Wilfred F

Volltext