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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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Structural stability of disulfide mutants of basic pancreatic trypsin inhibitor: A molecular dynamics study
TL;DR: A computer simulation study of the structural stability of various disulfide mutants of BPTI, involving eight 250‐psec molecular dynamics simulations of the proteins in water, with and without a phosphate counterion, suggests a possible role of ions in stabilizing one intermediate over another in unfolding or folding processes.
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Reply to the comment on the communication by van Gunsteren et al.
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Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data.
TL;DR: The configurational ensemble obtained at room temperature using atom-atom distance restraints measured for HEWL in TFE/water solution satisfies the experimental data and has the lowest protein energy.
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The thermal isomerization of the GFP chromophore: A computational study
TL;DR: The study suggests that the ability of a nucleophile to assist the thermal isomerization of HOBDI mainly depends on its ability to give a proton upon the addition of theucleophile to the substrate.
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Multiple binding modes for palmitate to barley lipid transfer protein facilitated by the presence of proline 12
TL;DR: Overall, the work identifies key MD simulation approaches for characterizing the details of protein–ligand interactions in complexes where NMR data provide insufficient restraints.