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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 308   1036 Cited 1060 times in Scopus1060 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 189   28 Cited 27 times in Scopus27 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 74   23 Cited 24 times in Scopus24 0
van Gunsteren, W. F., Daura, X. and Mark, A. E. (2002) Computation of free energy. Helvetica Chimica Acta, 85 10: 3113-3129. 64   61
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 65   77 Cited 75 times in Scopus75 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 134   41 Cited 46 times in Scopus46 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 28 1 270 Cited 269 times in Scopus269 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 69   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)01290-2 108   14 Cited 15 times in Scopus15 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 50   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/j.sbi.2007.12.007 46   90 Cited 94 times in Scopus94 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 22 1 20 Cited 20 times in Scopus20 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 29 1 30 Cited 29 times in Scopus29 0