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Schafer, Heiko, Mark, Alan E. and van Gunsteren, Wilfred F. (2000) Absolute entropies from molecular dynamics simulation trajectories. Journal of Chemical Physics, 113 18: 7809-7817. doi:10.1063/1.1309534 266 1 126 Cited 130 times in Scopus130 0
Poger, David, van Gunsteren, Wilfred F. and Mark, Alan E. (2010) A new force field for simulating phosphatidylcholine bilayers. Journal of Computational Chemistry, 31 6: 1117-1125. doi:10.1002/jcc.21396 140   66 Cited 83 times in Scopus83 0
Christ, Clara D., Mark, Alan E. and van Gunsteren, Wilfred F. (2010) Basic ingredients of free energy calculations: A review. Journal of Computational Chemistry, 31 8: 1569-1582. doi:10.1002/jcc.21450 124   106 Cited 118 times in Scopus118 0
Riniker, Sereina, Christ, Clara D., Hansen, Niels, Mark, Alan E., Nair, Pramod C. and van Gunsteren, Wilfred F. (2011) Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors. Journal of Chemical Physics, 135 2: 024105.1-024105.13. doi:10.1063/1.3604534 106   18 Cited 19 times in Scopus19 0
Schmid, Nathan, Eichenberger, Andreas P., Choutko, Alexandra, Riniker, Sereina, Winger, Moritz, Mark, Alan E. and van Gunsteren, Wilfred F. (2011) Definition and testing of the GROMOS force-field versions 54A7 and 54B7. European Biophysics Journal, 40 7: 843-856. doi:10.1007/s00249-011-0700-9 105   158 Cited 159 times in Scopus159 10
Schäfer, Heiko, Van Gunsteren, Wilfred F. and Mark, Alan E. (1999) Estimating relative free energies from a single ensemble: Hydration free energies. Journal of Computational Chemistry, 20 15: 1604-1617. doi:10.1002/(SICI)1096-987X(19991130)20:15<1604::AID-JCC2>3.0.CO;2-A 70 1 50 Cited 49 times in Scopus49 0
Winger, Moritz, de Vries, Alex H. and van Gunsteren, Wilfred F. (2009) Force-field dependence of the conformational properties of a,x-dimethoxypolyethylene glycol. Molecular Physics, 107 13: 1313-1321. doi:10.1080/00268970902794826 38   8 Cited 7 times in Scopus7 0
Nanzer, Alain P., Huber, Thomas, Torda, Andrew E. and van Gunsteren, Wilfred F. (1996) Molecular dynamics simulation using weak-coupling NOE distance restraining. Journal of Biomolecular NMR, 8 3: 285-291. doi:10.1007/BF00410327 40   7 Cited 7 times in Scopus7 0
Winger, Moritz, Christen, Markus and van Gunsteren, Wilfred F. (2009) On the conformational properties of amylose and cellulose oligomers in solution. International Journal of Carbohydrate Chemistry, 2009 1-8. doi:10.1155/2009/307695 76   0
Walser, Regula, Mark, Alan E. and van Gunsteren, Wilfred F. (2000) On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperence protein unfolding simulations. Biophysical Journal, 78 6: 2752-2760. 80 3 29 Cited 29 times in Scopus29
Walser, Regula, Mark, Alan E. and van Gunsteren, Wilfred F. (1999) On the validity of Stokes’ law at the molecular level. Chemical Physics Letters, 303 5-6: 583-586. doi:10.1016/S0009-2614(99)00266-3 73 410 28 Cited 29 times in Scopus29 0
Winger, Moritz, Trzesniak, Daniel, Baron , Riccardo and van Gunsteren, Wilfred F. (2009) On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models. Physical Chemistry Chemical Physics, 11 12: 1934-1941. doi:10.1039/b818713d 58   37 Cited 37 times in Scopus37 0
Huber, Thomas, Torda, Andrew E. and van Gunsteren, Wilfred F. (1996) Optimization methods for conformational sampling using a Boltzmann weighted mean field approach. Biopolymers., 39 1: 103-114. doi:10.1002/(SICI)1097-0282(199607)39:1<103::AID-BIP11>3.0.CO;2-H 45   20 0
Daura, Xavier, Mark, Alan E. and van Gunsteren, Wilfred F. (1998) Parametrization of aliphatic CHn united atoms of GROMOS96 force field. Journal of Computational Chemistry, 19 5: 535-547. doi:10.1002/(SICI)1096-987X(19980415)19:5<535::AID-JCC6>3.0.CO;2-N 71 1 246 Cited 247 times in Scopus247 0
Daura, Xavier, Gadermann, Karl, Jaun, Bernhard, Seebach, Dieter, van Gunsteren, Wilfred F. and Mark, Alan E. (1999) Peptide Folding: When simulation meets experiment. Angewandte Chemie, 38 1-2: 236-240. doi:10.1002/(SICI)1521-3773(19990115)38:1/2<236::AID-ANIE236>3.0.CO;2-M 81 1 519 Cited 518 times in Scopus518 0
van Gunsteren, Wilfred F. and Winger, Moritz (2010) Reply to the 'Comment on "On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models"' by S. J. Marrink, X. Periole, D. Peter Tieleman and Alex H. de Vries, Phys. Chem. Chem. Phys., 2010, 12, DOI: 10.1039/b915293h. Physical Chemistry Chemical Physics, 12 9: 2257-2258. doi:10.1039/b922516c 197   2 Cited 2 times in Scopus2 0
Daura, Xavier, Jaun, Bernhard, Seebach, Dieter, van Gunsteren, Wilfred F. and Mark, Alan E. (1998) Reversible peptide folding in solution by molecular dynamics simulation. Journal of Molecular Biology, 280 5: 925-932. doi:10.1006/jmbi.1998.1885 70 1 303 Cited 304 times in Scopus304 0
Huber, Thomas and van Gunsteren, Wilfred F. (1998) SWARM-MD: searching conformational space by cooperative molecular dynamics. Journal of Physical Chemistry A, 102 29: 5937-5943. doi:10.1021/jp9806258 58   35 Cited 36 times in Scopus36 0
Walser, Regula, Mark, Alan E., van Gunsteren, Wilfred F., Lauterbach, Monika and Wipff, Georges (2000) The effect of force-field parameters on properties of liquids: Parameterization of a simple three site model for methanol. Journal of Chemical Physics, 112 23: 10450-10459. doi:10.1063/1.481680 85 121 97 Cited 96 times in Scopus96 0
Daura, Xavier, Antes, Iris, van Gunsteren, Wilfred F, Thiel, Walter and Mark, Alan E. (1999) The effect of motional averaging on the calculation of NMR-derived structural properties. Proteins: Structure, Function, and Bioinformatics, 36 4: 542-555. doi:10.1002/(SICI)1097-0134(19990901)36:4<542::AID-PROT17>3.0.CO;2-M 83 21 74 Cited 77 times in Scopus77 0
Bonvin, Alexandre M. J. J., Mark, Alan E. and van Gunsteren, Wilfred F. (2000) The GROMOS96 benchmarks for molecular simulation. Computer Physics Communications, 128 3: 550-557. doi:10.1016/S0010-4655(99)00540-8 69 86 10 Cited 8 times in Scopus8 0
Scott, Walter R. P., Hunenberger, Philippe H., Tironi, Ilario G., Mark, Alan E., Billeter, Salomon R., Fennen, Jens, Torda, Andrew E., Huber, Thomas, Kruger, Peter and van Gunsteren, Wilfred F. (1999) The GROMOS biomolecular simulation program package. Journal of Physical Chemistry A, 103 19: 3596-3607. doi:10.1021/jp984217f 130   814 Cited 844 times in Scopus844 0
Winger, Moritz and van Gunsteren, Wilfred F. (2008) Use of molecular-dynamics simulation for optimizing protein stability: Consensus-designed ankyrin repeat proteins. Helvetica Chimica Acta, 91 9: 1605-1613. doi:10.1002/hlca.200890175 54   Cited 1 times in Scopus1 0
van Gunsteren, Wilfred F. and Mark, Alan E. (1998) Validation of molecular dynamics simulation. Journal of Chemical Physics, 108 15: 6109-6116. doi:10.1063/1.476021 95 237 88 Cited 93 times in Scopus93 0