U
Ursula Rothlisberger
Researcher at École Polytechnique Fédérale de Lausanne
Publications - 338
Citations - 24706
Ursula Rothlisberger is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 68, co-authored 322 publications receiving 20418 citations. Previous affiliations of Ursula Rothlisberger include Curtin University & University of Milan.
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Book ChapterDOI
Simulations of enzymatic systems: Perspectives from Car-Parrinello molecular dynamics simulations
TL;DR: A review of the Car-Parrinello method for ab initio mol simulations can be found in this article, where the authors provide an outlook for future directions for the investigation of enzymes and other classes of biomols.
Journal ArticleDOI
The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane
TL;DR: In this paper, the torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of functional methods for the description of weak interaction potentials.
Journal ArticleDOI
Copper binding sites in the C-terminal domain of mouse prion protein: A hybrid (QM/MM) molecular dynamics study.
Maria Colombo,Joost VandeVondele,Sabine Van Doorslaer,Alessandro Laio,Leonardo Guidoni,Ursula Rothlisberger +5 more
TL;DR: A hybrid QM/MM Car–Parrinello molecular dynamics study of the copper‐loaded C‐terminal domain of the mouse prion protein and a reinterpretation of the experimental proton hyperfine couplings was possible in the light of the present computational findings.
Journal ArticleDOI
Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.
Elizabeth Brunk,Negar Ashari,Prashanth Athri,Pablo Campomanes,Felipe Franco de Carvalho,Basile F. E. Curchod,Polydefkis Diamantis,Manuel Doemer,Julian Garrec,Andrey Laktionov,Marco Micciarelli,Marilisa Neri,Giulia Palermo,Thomas J. Penfold,Stefano Vanni,Ivano Tavernelli,Ursula Rothlisberger +16 more
TL;DR: Some of the recent efforts in extending first-principles based simulations of complex chemical and biochemical phenomena to larger systems, longer time scales and increased accuracies are reviewed.
Journal ArticleDOI
An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode
Zhujun Ma,Giulia Palermo,Zenita Adhireksan,Benjamin S. Murray,Thibaud von Erlach,Paul J. Dyson,Ursula Rothlisberger,Curt A. Davey +7 more
TL;DR: It is discovered that adducts formed by THA in the nucleosome comprise a novel one-stranded intercalation and DNA distortion mode and this newly observed DNA binding mode and topology dependence may actually be prevalent and should be considered when studying covalently binding intercalating compounds.