W
Wilfred F. van Gunsteren
Researcher at École Polytechnique Fédérale de Lausanne
Publications - 427
Citations - 34308
Wilfred F. van Gunsteren is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Molecular dynamics & Solvation. The author has an hindex of 86, co-authored 427 publications receiving 31426 citations. Previous affiliations of Wilfred F. van Gunsteren include University of Oxford & University of Groningen.
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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.
TL;DR: The newest parameter sets, 53A5 and 53A6, were optimized by first fitting to reproduce the thermodynamic properties of pure liquids of a range of small polar molecules and the solvation free enthalpies of amino acid analogs in cyclohexane.
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Definition and testing of the GROMOS force-field versions 54A7 and 54B7
Nathan Schmid,Andreas P. Eichenberger,Alexandra Choutko,Sereina Riniker,Moritz Winger,Alan E. Mark,Wilfred F. van Gunsteren +6 more
TL;DR: The helical propensity modification is tested using the benchmark proteins hen egg-white lysozyme, fox1 RNA binding domain, chorismate mutase and the GCN4-p1 peptide and good agreement with a range of primary experimental data is obtained.
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Peptide Folding: When Simulation Meets Experiment
Xavier Daura,Karl Gademann,Bernhard Jaun,Dieter Seebach,Wilfred F. van Gunsteren,Alan E. Mark +5 more
TL;DR: Despite the small differences in sequence between the two peptides studied, the simulations correctly predict a left-handed 31-helical fold for the beta-heptapeptide and a right-handed helical Fold for thebeta-hexapeptides.
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A generalized reaction field method for molecular dynamics simulations
TL;DR: In this paper, an analytical solution of the linearized Poisson-Boltzmann (PB) equation valid in a spherical region is obtained, which can be used for evaluating the electrostatic potential and its derivative at the origin of the sphere.
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Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
TL;DR: In this paper, a simple, general and numerically stable approach for avoiding the singularities which generally occur when atoms or interaction sites are created or annihilated in free energy calculations based on computer simulations is presented.