Wilfred F. van Gunsteren

	2012
38		Nathan Schmid, Clara D. Christ, Markus Christen, Andreas P. Eichenberger, Wilfred F. van Gunsteren: Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation. Computer Physics Communications 183(4): 890-903 (2012)
37		Denise Steiner, Chris Oostenbrink, Wilfred F. van Gunsteren: Calculation of the relative free energy of oxidation of azurin at pH 5 and pH 9. Journal of Computational Chemistry 33(17): 1467-1477 (2012)
36		Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid, Wilfred F. van Gunsteren: New functionalities in the GROMOS biomolecular simulation software. Journal of Computational Chemistry 33(3): 340-353 (2012)
35		Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren: On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. Journal of Computational Chemistry 33(4): 363-378 (2012)
34		Niels Hansen, Jozica Dolenc, Matthias Knecht, Sereina Riniker, Wilfred F. van Gunsteren: Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution. Journal of Computational Chemistry 33(6): 640-651 (2012)
	2011
33		Zhixiong Lin, Wilfred F. van Gunsteren, Haiyan Liu: Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields. Journal of Computational Chemistry 32(10): 2290-2297 (2011)
32		Denise Steiner, Chris Oostenbrink, François Diederich, Martina Zürcher, Wilfred F. van Gunsteren: Calculation of binding free energies of inhibitors to plasmepsin II. Journal of Computational Chemistry 32(9): 1801-1812 (2011)
31		Jozica Dolenc, Sereina Riniker, Roberto Gaspari, Xavier Daura, Wilfred F. van Gunsteren: Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities. Journal of Computer-Aided Molecular Design 25(8): 709-716 (2011)
	2010
30		Zhixiong Lin, Haiyan Liu, Wilfred F. van Gunsteren: Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a beta-peptide in solution. Journal of Computational Chemistry 31(13): 2419-2427 (2010)
29		David Poger, Wilfred F. van Gunsteren, Alan E. Mark: A new force field for simulating phosphatidylcholine bilayers. Journal of Computational Chemistry 31(6): 1117-1125 (2010)
28		Clara D. Christ, Alan E. Mark, Wilfred F. van Gunsteren: Basic ingredients of free energy calculations: A review. Journal of Computational Chemistry 31(8): 1569-1582 (2010)
27		Nathan Schmid, Mathias Bötschi, Wilfred F. van Gunsteren: A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software. Journal of Computational Chemistry 31(8): 1636-1643 (2010)
	2009
26		Clara D. Christ, Wilfred F. van Gunsteren: Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation. Journal of Computational Chemistry 30(11): 1664-1679 (2009)
25		Daan P. Geerke, Sandra Luber, Koni H. Marti, Wilfred F. van Gunsteren: On the direct calculation of the free energy of quantization for molecular systems in the condensed phase. Journal of Computational Chemistry 30(4): 514-523 (2009)
	2008
24		Markus Christen, Wilfred F. van Gunsteren: On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review. Journal of Computational Chemistry 29(2): 157-166 (2008)
	2006
23		Haibo Yu, Daan P. Geerke, Haiyan Liu, Wilfred F. van Gunsteren: Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models. Journal of Computational Chemistry 27(13): 1494-1504 (2006)
22		Yu Zhou, Chris Oostenbrink, Aldo Jongejan, Wilfred F. van Gunsteren, Wilfred R. Hagen, Simon W. De Leeuw, Jaap A. Jongejan: Computational study of ground-state chiral induction in small peptides: Comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations. Journal of Computational Chemistry 27(7): 857-867 (2006)
	2005
21		Haibo Yu, Wilfred F. van Gunsteren: Accounting for polarization in molecular simulation. Computer Physics Communications 172(2): 69-85 (2005)
20		Markus Christen, Philippe H. Hünenberger, Dirk Bakowies, Riccardo Baron, Roland Bürgi, Daan P. Geerke, Tim N. Heinz, Mika A. Kastenholz, Vincent Kräutler, Chris Oostenbrink, Christine Peter, Daniel Trzesniak, Wilfred F. van Gunsteren: The GROMOS software for biomolecular simulation: GROMOS05. Journal of Computational Chemistry 26(16): 1719-1751 (2005)
19		Thereza A. Soares, Philippe H. Hünenberger, Mika A. Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto D. Lins, Chris Oostenbrink, Wilfred F. van Gunsteren: An improved nucleic acid parameter set for the GROMOS force field. Journal of Computational Chemistry 26(7): 725-737 (2005)
	2004
18		Chris Oostenbrink, Alessandra Villa, Alan E. Mark, Wilfred F. van Gunsteren: 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 (2004)
	2003
17		Chris Oostenbrink, Wilfred F. van Gunsteren: Single-step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character. Journal of Computational Chemistry 24(14): 1730-1739 (2003)
16		Alice Glättli, Xavier Daura, Wilfred F. van Gunsteren: A novel approach for designing simple point charge models for liquid water with three interaction sites. Journal of Computational Chemistry 24(9): 1087-1096 (2003)
	2002
15		Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren: Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. Journal of Chemical Information and Computer Sciences 42(2): 414-428 (2002)
14		D. Kony, Wolfgang Damm, S. Stoll, Wilfred F. van Gunsteren: An improved OPLS-AA force field for carbohydrates. Journal of Computational Chemistry 23(15): 1416-1429 (2002)
	2001
13		Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren: An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. Journal of Computational Chemistry 22(11): 1205-1218 (2001)
12		Vincent Kräutler, Wilfred F. van Gunsteren, Philippe H. Hünenberger: A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations. Journal of Computational Chemistry 22(5): 501-508 (2001)
	2000
11		Wolfgang Damm, Wilfred F. van Gunsteren: Reversible peptide folding: Dependence on molecular force field used. Journal of Computational Chemistry 21(9): 774-787 (2000)
10		Xavier Daura, Eric Haaksma, Wilfred F. van Gunsteren: Factor Xa: Simulation studies with an eye to inhibitor design. Journal of Computer-Aided Molecular Design 14(6): 507-529 (2000)
	1999
9		Heiko Schäfer, Wilfred F. van Gunsteren, Alan E. Mark: Estimating relative free energies from a single ensemble: Hydration free energies. Journal of Computational Chemistry 20(15): 1604-1617 (1999)
	1998
8		Xavier Daura, Alan E. Mark, Wilfred F. van Gunsteren: Parametrization of aliphatic CHn united atoms of GROMOS96 force field. Journal of Computational Chemistry 19(5): 535-547 (1998)
	1997
7		Christian D. Berweger, Wilfred F. van Gunsteren, Florian Müller-Plathe: Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations. Journal of Computational Chemistry 18(12): 1484-1495 (1997)
	1995
6		H. Bekker, H. J. C. Berendesen, Wilfred F. van Gunsteren: Force and Cirial of Torsional-Angle-Dependent Potentials. Journal of Computational Chemistry 16(5): 527-533 (1995)
	1994
5		Andrew E. Torda, Wilfred F. van Gunsteren: Algorithms for Clustering Molecular Dynamics Confogurations. Journal of Computational Chemistry 15(12): 1331-1340 (1994)
4		Thomas Huber, Andrew E. Torda, Wilfred F. van Gunsteren: Local elevation: A method for improving the searching properties of molecular dynamics simulation. Journal of Computer-Aided Molecular Design 8(6): 695-708 (1994)
	1993
3		Paul R. Gerber, Alan E. Mark, Wilfred F. van Gunsteren: An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes. Journal of Computer-Aided Molecular Design 7(3): 305-323 (1993)
	1992
2		Anton Gunzinger, Urs A. Müller, Walter Scott, Bernhard Bäumle, Peter Kohler, Johann vonder Mühll, Florian Müller-Plathe, Wilfred F. van Gunsteren, Walter Guggenbühl: Achieving Super Computer Performance with a DSP Array Processor. SC 1992: 543-550
1		René C. van Schaik, Wilfred F. van Gunsteren, Herman J. C. Berendsen: Conformational search by potential energy annealing: Algorithm and application to cyclosporin A. Journal of Computer-Aided Molecular Design 6(2): 97-112 (1992)

Coauthor Index

1	Jane R. Allison	[36]
2	Dirk Bakowies	[20]
3	Riccardo Baron	[20]
4	Bernhard Bäumle	[2]
5	H. Bekker	[6]
6	H. J. C. Berendesen	[6]
7	Herman J. C. Berendsen	[1]
8	Christian D. Berweger	[7]
9	Mathias Bötschi	[27]
10	Roland Bürgi	[20]
11	Clara D. Christ	[26] [28] [38]
12	Markus Christen	[20] [24] [38]
13	Wolfgang Damm	[11] [14]
14	Xavier Daura	[8] [10] [13] [16] [31]
15	François Diederich	[32]
16	Jozica Dolenc	[31] [34]
17	Andreas P. Eichenberger	[38]
18	Roberto Gaspari	[31]
19	Daan P. Geerke	[20] [23] [25] [36]
20	Paul R. Gerber	[3]
21	Alice Glättli	[16]
22	Walter Guggenbühl	[2]
23	Anton Gunzinger	[2]
24	Eric Haaksma	[10]
25	Wilfred R. Hagen	[22]
26	Fred A. Hamprecht	[15]
27	Niels Hansen	[34]
28	Tim N. Heinz	[20]
29	Bruno A. C. Horta	[36]
30	Thomas Huber	[4]
31	Philippe H. Hünenberger	[12] [19] [20] [36]
32	Aldo Jongejan	[22]
33	Jaap A. Jongejan	[22]
34	Mika A. Kastenholz	[19] [20]
35	Matthias Knecht	[34]
36	Peter Kohler	[2]
37	D. Kony	[14]
38	Vincent Kräutler	[12] [19] [20]
39	Anna-Pitschna E. Kunz	[36]
40	Simon W. De Leeuw	[22]
41	Thomas Lenz	[19]
42	Zhixiong Lin	[30] [33]
43	Roberto D. Lins	[19]
44	Haiyan Liu	[23] [30] [33]
45	Sandra Luber	[25]
46	Alan E. Mark	[3] [8] [9] [18] [28] [29]
47	Koni H. Marti	[25]
48	Katharina Meier	[35]
49	Johann vonder Mühll	[2]
50	Urs A. Müller	[2]
51	Florian Müller-Plathe	[2] [7]
52	Chris Oostenbrink	[17] [18] [19] [20] [22] [32] [37]
53	Christine Peter	[20]
54	David Poger	[29]
55	Sereina Riniker	[31] [34] [36]
56	Heiko Schäfer	[9]
57	René C. van Schaik	[1]
58	Nathan Schmid	[27] [36] [38]
59	Lukas D. Schuler	[13]
60	Walter Scott	[2]
61	Thereza A. Soares	[19]
62	Denise Steiner	[32] [37]
63	S. Stoll	[14]
64	Walter Thiel	[15] [35]
65	Andrew E. Torda	[4] [5]
66	Daniel Trzesniak	[20]
67	Alessandra Villa	[18]
68	Haibo Yu	[21] [23]
69	Yu Zhou	[22]
70	Martina Zürcher	[32]

Colors in the list of coauthors

Last update Thu May 31 18:55:10 2012 CET by the DBLP Team — Data released under the ODC-BY 1.0 license — See also our legal information page