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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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Molecular dynamics simulations of barley and maize lipid transfer proteins show different ligand binding preferences in agreement with experimental data.
TL;DR: The simulations reproduce well the experimentally observed binding preferences for palmitate and suggest that the experimental data for maize LTP with caprate reflect ligand mobility in binding mode M rather than the population of binding modes M and B.
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Structural and energetic effects of the use of polarisable water to solvate proteins
TL;DR: The polarisable COS/G2 water model induces a slightly stronger interaction with the proteins modelled using the GROMOS 54A7 force field than the non-polarisable SPC water model, while for the polarisableCOS/D water model the opposite effect is observed.
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Molecular dynamics simulation of the last step of a catalytic cycle: Product release from the active site of the enzyme chorismate mutase from Mycobacterium tuberculosis
TL;DR: This work investigates the natural dynamic process of the product exiting from the binding pocket of MtCM and identifies a dominant exit pathway, which is in agreement with the gate proposed from the available crystallographic data.
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Book Reviews: Molecular Dynamics Simulation. Elementary Methods. By J. M. Haile
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Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations
TL;DR: In this case, time-averaged order parameter restraining has played an essential role in enabling convergence between two different starting structures and identifying the extent to which flexible regions in solution can contain persistent secondary structure.