research
interests:
- novel algorithms in molecular dynamics simulations
- liquid phase simulation of biooligos
publications:
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Kräutler, V., Heddi, B., Hartmann, B. & Hünenberger, P.H.
Explicit-solvent molecular dynamics simulations of a DNA tetradecanucleotide duplex: Comparison with experimental data.
Manuscript in preparation (2008)
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Explicit-solvent molecular dynamics simulations of a reversibly-folding β-heptapeptide in methanol:
Influence of the treatment of long-range electrostatic interactions.
Kräutler, V., Reif, M., M.A. Kastenholz, Daura, X. & Hünenberger, P.H.
Manuscript in preparation (2008)
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Explicit-solvent molecular dynamics simulations of a DNA tetradecanucleotide
duplex: lattice-sum versus reaction-field electrostatics
Vincent Kräutler and Philippe Hünenberger
Mol. Sim. in press (2008)
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Conformation, Stability and Solvation of Selected β-Hexopyranoses
in Water: A Molecular Dynamics Study
Vincent Kräutler, Martin Müller and Philippe Hünenberger
Carbohydr. Res., Volume 342, Issue 14, 2007
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Classical Molecular Dynamics Simulation: Contributions to Methodology Development and Applications to Biomolecular Systems
Vincent Kräutler, Diss. ETH 16662, 2006
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A Multiple-Timestep Algorithm Compatible with a Large Number
of Distance Classes and an Arbitrary Distance Dependence of the
Timestep Size for the Fast Evaluation of Non-Bonded Interactions
in Molecular Simulations
Vincent Kräutler and Philippe Hünenberger
J. Comput. Chem., 2006, 1163-1176.
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The GROMOS software for biomolecular simulation: GROMOS05
M. Christen, P.H. Hünenberger, D. Bakowies, R. Baron, R. Bürgi, D.P.
Geerke, T.N. Heinz, M.A. Kastenholz, V. Kräutler, C. Oostenbrink, C. Peter, D.
Trzesniak, W.F. van Gunsteren
J. Comput. Chem., 2005, 26, 1719-1751.
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An Improved Nucleic-Acid Parameter Set for the GROMOS Force Field
Thereza Soares, Philippe Hünenberger, Mika Kastenholz, Vincent Kräutler, Thomas Lenz, Roberto Lins, Chris Oostenbrink and Wilfred van Gunsteren.
J. Comput. Chem., 2005, 725–737.
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Use of Molecular Dynamics in the Design and Structure Determination of a Photoinducible β-Hairpin
Kräutler, V., Aemissegger, A., Hünenberger, P. H., Hilvert, D., Hansson, T. and van Gunsteren, W.F.
J. Am. Chem. Soc., 2005, 4935 - 4942.
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A Photoinducible β-Hairpin
Aemissegger, A., Kräutler, V., van Gunsteren, W.F., and Hilvert, D.
J. Am. Chem. Soc., 2005, 2929 - 2936.
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A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
J. Comp. Chem., 2001, 501-508.
Vincent Kräutler, Wilfred F. van Gunsteren, Philippe H. Hünenberger