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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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Relative free enthalpies for point mutations in two proteins with highly similar sequences but different folds.
TL;DR: Enveloping distribution sampling was used to calculate free-enthalpy changes associated with single amino acid mutations for a pair of proteins, GA95 and GB95, that show 95% sequence identity yet fold into topologically different structures.
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On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues
Wilfred F. van Gunsteren,Xavier Daura,Xavier Daura,Patrick F.J. Fuchs,Patrick F.J. Fuchs,Niels Hansen,Bruno A. C. Horta,Philippe H. Hünenberger,Alan E. Mark,Maria Pechlaner,Sereina Riniker,Chris Oostenbrink +11 more
TL;DR: In this article, the advantages and shortcomings of assumptions and approximations commonly used when simulating bio-molecular systems are considered, and what the developers of Bio-Molecular force fields and simulation software can do to facilitate and broaden research involving bio molecular simulations is also discussed.
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Using one-step perturbation to predict the folding equilibrium of differently stereochemically substituted β-peptides
TL;DR: The one-step perturbation results show that an axial substitution at either the C(α) or theC(β) position destabilizes the 3(14)-helical conformation of the hepta-β-peptide, which is consistent with data inferred from experimental CD spectra.
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Parallacs : a benchmark for parallel molecular dynamics
TL;DR: A small molecular dynamics program, which, nonetheless, contains all the features typical for present-day general-purpose production codes, is presented and its implementation both at the sequential and the parallel level is described.
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Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide.
TL;DR: There is a qualitative agreement between the experimental NMR results and the computer simulations on the influence of water binding on the conformational dynamics of the cyclic decapeptide antamanide dissolved in the model lipophilic environment chloroform.