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Oostenbrink, C., Villa, A., Mark, A. E. and Van Gunsteren, W. F. (2004) A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6. Journal of Computational Chemistry, 25 13: 1656-1676. doi:10.1002/jcc.20090 355   1102 Cited 1130 times in Scopus1130 0
Feenstra, K. A., Peter, C., Scheek, R. M., van Gunsteren, W. F. and Mark, A. E. (2002) A comparison of methods for calculating NMR cross-relaxation rates (NOESY and ROESY intensities) in small peptides. Journal of Biomolecular Nmr, 23 3: 181-194. doi:10.1023/A:1019854626147 234   28 Cited 28 times in Scopus28 0
van den Bosch, M., Swart, M., Snijders, J. G., Berendsen, H. J. C., Mark, A. E., Oostenbrink, C., van Gunsteren, W. F. and Canters, G. W. (2005) Calculation of the redox potential of the protein azurin and some mutants. Chembiochem, 6 4: 738-746. doi:10.1002/cbic.200400244 118   23 Cited 25 times in Scopus25 0
van Gunsteren, W. F., Daura, X. and Mark, A. E. (2002) Computation of free energy. Helvetica Chimica Acta, 85 10: 3113-3129. 107   62
Schafer, H., Daura, X., Mark, A. E. and van Gunsteren, W. F. (2001) Entropy calculations on a reversibly folding peptide: Changes in solute free energy cannot explain folding behavior. Proteins-structure Function And Genetics, 43 1: 45-56. doi:10.1002/1097-0134(20010401)43:1<45::AID-PROT1016>3.0.CO;2-N 111   80 Cited 78 times in Scopus78 0
Schafer, H., Smith, L. J., Mark, A. E. and van Gunsteren, W. F. (2002) Entropy calculations on the molten globule state of a protein: Side-chain entropies of alpha-lactalbumin. Proteins-structure Function And Genetics, 46 2: 215-224. doi:10.1002/prot.1166 180   43 Cited 48 times in Scopus48 0
Daura, X., van Gunsteren, W. F. and Mark, A. E. (1999) Folding-unfolding thermodynamics of a beta-heptapeptide form equilibrium simulations. Proteins: Structure, Function, and Genetics, 34 3: 269-280. doi:10.1002/(SICI)1097-0134(19990215)34:3 72 1 274 Cited 273 times in Scopus273 0
Zangi, R., Kovacs, H., van Gunsteren, W. F., Johansson, J. and Mark, A. E. (2001) Free energy barrier estimation of unfolding the alpha-helical surfactant-associated polypeptide C. Proteins-structure Function And Genetics, 43 4: 395-402. doi:10.1002/prot.1052 110   7 Cited 7 times in Scopus7 0
Walser, R., Hess, B., Mark, A. E. and van Gunsteren, W. F. (2001) Further investigation on the validity of Stokes-Einstein behaviour at the molecular level. Chemical Physics Letters, 334 4-6: 337-342. doi:10.1016/S0009-2614(00)01290-2 149   14 Cited 16 times in Scopus16 0
Winger, M., Yu, H., Redfield, C. and van Gunsteren, W. F. (2007) Molecular dynamics simulation of human interleukin-4: Comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability. Molecular Simulation, 33 14: 1143-1154. doi:10.1080/08927020701613623 52   1 Cited 1 times in Scopus1 0
van Gunsteren, W.F., Dolenc, J. and Mark, A.E. (2008) Molecular simulation as an aid to experimentalists. Current Opinion In Structural Biology, 2008 18: 149-153. doi:10.1016/ 88   92 Cited 96 times in Scopus96 0
Scott, Walter R. P., Mark, Alan E. and van Gunsteren, W.F. (1998) On using time-averaging restraints in molecular dynamics simulation. Journal of Biomolecular NMR, 12 4: 501-508. doi:10.1023/A:1008306732538 64 1 20 Cited 21 times in Scopus21 0
Daura, X., van Gunsteren, W. F. and Mark, A. E. (1999) Peptide folding simulations: No solvent required?. Computer Physics Communications, 123 1-3: 97-102. doi:10.1016/S0010-4655(99)00261-1 70 1 30 Cited 30 times in Scopus30 0