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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 222 1 123 Cited 126 times in Scopus126 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 94   59 Cited 72 times in Scopus72 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 82   101 Cited 111 times in Scopus111 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 62   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 58   140 Cited 143 times in Scopus143 1
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 27 1 49 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 36   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 39   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 72   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. 38 3 28 Cited 28 times in Scopus28
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 31 377 27 Cited 27 times in Scopus27 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 56   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 44   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 27 1 242 Cited 241 times in Scopus241 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 36 1 491 Cited 487 times in Scopus487 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 195   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 29 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 56   34 Cited 34 times in Scopus34 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 41 114 93 Cited 91 times in Scopus91 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 43 17 72 Cited 75 times in Scopus75 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 28 48 9 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 88   796 Cited 817 times in Scopus817 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 49   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 52 202 87 Cited 91 times in Scopus91 0