W
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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Journal Article
Sensitivity of molecular dynamics simulations of lipids to the size of the ester carbon
TL;DR: The dependence of molecular dynamics simulations of lamellar lipid systems on the potential energy parameters is examined and the radius of the ester carbon has a remarkable effect on the square area per lipid chain in contrast to the polarity of the glycerol ester.
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Exploring the trigger sequence of the GCN4 coiled-coil: biased molecular dynamics resolves apparent inconsistencies in NMR measurements.
TL;DR: Assessment by means of cluster analyses the model structures characteristic of the two simulations that are compatible with the measured data and compare them with the proposed 20 NMR model structures, indicating that the α‐helical propensity is not uniform along the GCN4 trigger sequence.
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Using enveloping distribution sampling to compute the free enthalpy difference between right- and left-handed helices of a β-peptide in solution
TL;DR: The resulting free enthalpy difference between the two helices calculated from EDS agrees well with the result obtained through direct counting from a long MD simulation, while the EDS technique significantly enhances the sampling of both helices over non-helical conformations.
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Investigation of shape variations in the antibody binding site by molecular dynamics computer simulation
TL;DR: Molecular dynamics simulations have been used to investigate the flexibility and variations in the shape of the binding site of an antibody against human Rhinovirus serotype 2 and its complex with a 15 amino acid oligopeptide, the structure of which has been recently determined by X-ray crystallography.
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Umbrella sampling along linear combinations of generalized coordinates. Theory and application to a glycine dipeptide
TL;DR: Umbrella sampling allows one to calculate potentials of mean force which can be used to determine free energy differences between, e.g., isomeric states as mentioned in this paper. But if the potential is to be determined along a linear combination of generalized coordinates, the proper choice of the umbrella potential energy function requires some care.