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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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Dielectric properties of proteins from simulation: the effects of solvent, ligands, pH, and temperature.
TL;DR: In this article, a standard Frohlich-Kirkwood dipole moment fluctuation model was used to calculate the static dielectric permittivity, epsilon(0), for four different proteins, each of which was simulated under at least two different conditions of pH, temperature, solvation or ligand binding.
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Validation of the GROMOS 54A7 Force Field with Respect to β-Peptide Folding.
TL;DR: The GROMOS 54A7 force field developed to improve the stability of α-helical structures in proteins can thus be safely used in simulations of β-peptides.
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On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review.
TL;DR: Methods to search for low‐energy conformations, to generate a Boltzmann‐weighted ensemble of configurations, or to generate classical‐dynamical trajectories for molecular systems in the condensed liquid phase are briefly reviewed with an eye to application to biomolecular systems.
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Convergence properties of free energy calculations : alpha -cyclodextrin complexes as a case study
Alan E. Mark,Steven P. van Helden,Paul E. Smith,Lambert H.M. Janssen,Wilfred F. van Gunsteren +4 more
TL;DR: In this paper, the convergence properties of thermodynamic integration free energy calculations using slow growth as compared to numerical quadrature are investigated and interpreted in terms of structural and dynamical properties of the molecular system.
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Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation
TL;DR: An algorithm that generates trajectories at a Boltzmann distributed ensemble of protonation states by a combination of MD and Monte Carlo simulation is presented, useful for pH‐dependent structural studies and to investigate in detail the titration behavior of proteins.