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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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Structure refinement with molecular dynamics and a Boltzmann-weighted ensemble
TL;DR: This work addresses the issue of using the correct Boltzmann weighting for each member of an ensemble, both in time and in space, and shows that the molecular- or space-averaging method is simple in theory, but requires a priori knowledge of the behaviour of a system.
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On the Calculation of the Dielectric Permittivity and Relaxation of Molecular Models in the Liquid Phase.
TL;DR: Methodology to compute the relative static dielectric permittivity and dielectic relaxation time of molecular liquids is reviewed and explicit formulas are given for the external field method in the case of simulations using a spherical cutoff.
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Molecular dynamics simulations of the native and partially folded states of ubiquitin: Influence of methanol cosolvent, pH, and temperature on the protein structure and dynamics
TL;DR: The ubiquitin native structure is remarkably stable at neutral pH in water and the addition of the methanol cosolvent enhances the stability of the secondary structure but weakens tertiary interactions within the protein.
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Methane clustering in explicit water: effect of urea on hydrophobic interactions
TL;DR: Structural analysis of the Kirkwood-Buff excess coordination and preferential solvation points at a mechanism in which urea pushes the methane into the water, locally increasing methane concentration and hence promoting cluster formation found that favourable cluster formation only occurs after a certain critical cluster size has been reached.
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Free energy of cavity formation in solvent: Computational, methodological, and physical aspects
TL;DR: In this article, the free energy of cavity formation in water is investigated and determined at 300 K and 1 atm using molecular dynamics simulation techniques, and the most efficient way to get accurate results is to apply Widom particle insertion for cavities up to a thermal radius of 0.25 nm.