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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   1078 Cited 1115 times in Scopus1115 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 117   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. 106   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 110   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 179   42 Cited 47 times in Scopus47 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 69 1 272 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 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 51   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 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 63 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