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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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Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.
Sereina Riniker,Clara D. Christ,Halvor S. Hansen,Philippe H. Hünenberger,Chris Oostenbrink,Denise Steiner,Wilfred F. van Gunsteren +6 more
TL;DR: Various techniques to obtain converged ensemble averages and their implementation in the GROMOS software for biomolecular simulation are discussed, and examples of their application to biomolecules in aqueous solution are given.
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Inclusion of reaction fields in molecular dynamics. Application to liquid water
TL;DR: In this paper, the influence of a reaction field on molecular dynamics simulations of liquid water (ST2 model) has been evaluated, both for a momentary and a delayed reaction field, and the results show that the reaction field effects are sensitive to the dynamic properties: the diffusion constant almost doubles and rotational correlation times decrease.
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β-Hairpin stability and folding: Molecular dynamics studies of the first β-hairpin of tendamistat
TL;DR: In this article, molecular dynamics simulations in explicit water under periodic boundary conditions at several temperatures (300 K, 360 K and 400 K) starting from various conformations for simulation lengths, ranging from 10 to 30 ns, reveal the importance of the disulphide bridge closing the β-hairpin in maintaining a proper turn conformation.
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Stabilization of Type-I .beta.-Turn Conformations in Peptides Containing the NPNA-Repeat Motif of the Plasmodium falciparum Circumsporozoite Protein by Substituting Proline for (S)-.alpha.-Methylproline
Christian Bisang,Christoph K. Weber,Janice Inglis,Celia A. Schiffer,Wilfred F. van Gunsteren,Ilian Jelesarov,Hans Rudolf Bosshard,John A. Robinson +7 more
Integral Membrane Helix: Molecular Dynamics Simulations of Surfactant Protein C in Chloroform, Methanol and Water
TL;DR: In this article, a series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloroform, methanol and water has been performed on the pulmonary surfactant lipoprotein, SP-C, comprising several consecutive valine residues in order to investigate the stability of the alpha-helical conformation.