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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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Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol.
TL;DR: Polarizable CG models for the solvents dimethyl sulfoxide, chloroform, and methanol are developed that are compatible with an existing CG model for water and greatly improves the reproduction of thermodynamic data measured experimentally and calculated from AL simulations for both the pure liquids and binary mixtures.
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Interfacing the GROMOS (bio)molecular simulation software to quantum‐chemical program packages
TL;DR: The newly implemented quantum‐chemical/molecular‐mechanical (QM/MM) functionality of the Groningen molecular simulation (GROMOS) software for (bio)molecules simulation is described and the application of semiempirical versus density‐functional Hamiltonians for a solute molecule in aqueous solution is compared.
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On using oscillating time-dependent restraints in MD simulation.
TL;DR: The introduction of a factor oscillating with time into the restraining penalty function alleviates the problem of multiple-valuedness and sizeable gradients of the Karplus curve relating 3J-coupling constants measured in NMR experiments to the corresponding torsional-angle values and enhances the restrained conformational sampling.
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Alpha- and beta-polypeptides show a different stability of helical secondary structure
TL;DR: The molecular dynamics simulations do not predict a particular fold, which indicates an essential role for the additional methylene moiety in the backbone of β-peptides regarding helix stability in methanol or in water.
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Folding and Unfolding of Two Mixed α/β Peptides
TL;DR: A molecular dynamics simulation study of two peptides containing α‐ and β‐amino acid residues, which concludes that the simulations are complementary to the experiments by providing detailed information on the conformational distributions.