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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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Efficient calculation of many stacking and pairing free energies in DNA from a few molecular dynamics simulations
TL;DR: From analysis of a diverse set of 23 natural and unnatural bases, it appears that stacking free energies and stacking conformations play an important role in pairing of DNA nucleotides.
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Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution
TL;DR: In this paper, an interpolation scheme for potential energy surfaces is presented for the photoisomerization of cis-stilbene in supercritical argon, using an ab initio configuration- interaction treatment for the first electronically excited state of the stil bene molecule and classical force fields for the solvent-solute interactions (quantum mechanical/molecular mechanical molecular dynamics).
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Side-chain conformational disorder in a molten globule: molecular dynamics simulations of the A-state of human alpha-lactalbumin.
TL;DR: Molten globules are compact, partially folded forms of proteins consisting of an ensemble of interconverting conformers with disorder in the side-chain packing across the ensemble, using insights from experimental data to describe this side- chain disorder in a molten globule.
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Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method
TL;DR: In this article, a method for automatic adjustment of force field parameters to known liquid properties is described, which works by coupling the time derivative of the force field parameter to the deviation of the actual value of the observable from prescribed reference value.
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Calculating zeros: Non-equilibrium free energy calculations
TL;DR: In this paper, a comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods.