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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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Motion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results
TL;DR: An extension of the technique of umbrella sampling to two dimensions is presented and applied to the study of the kinetic and thermodynamic properties of side chains in peptides in this paper, where four two-dimensional potential-of-mean-force surfaces for the two degrees of freedom χ1 and χ2 of the four phenylalanine residues in antamanide at 300 K are calculated using the stochastic dynamics simulation method with the molecular force field GROMOS.
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Molecular dynamics simulations of peptides containing an unnatural amino acid: dimerization, folding, and protein binding.
TL;DR: Simulation studies indicate that Hao‐containing peptides may serve as inhibitors of β‐sheet interactions between proteins.
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Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.
TL;DR: Application to bovine alpha-lactalbumin shows that shuffling can be observed on short simulation time scales and yields results in agreement with experiment.
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Investigation of stability and disulfide bond shuffling of lipid transfer proteins by molecular dynamics simulation.
TL;DR: It is found that the rice LTP2 sequence is in fact more compatible with the more ordered X-ray structure of wheat LTP1 than with the published rice L TP2 NMR model structure.
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A simple, efficient polarizable molecular model for liquid carbon tetrachloride
TL;DR: In this paper, a one-site and a five-site polarizable model for liquid carbon tetrachloride (CCl4) is presented based on a non-polarizable model consisting of five van der Waals sites not carrying any partial charges.