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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Journal ArticleDOI
Folding Pathways for Initiator and Effector Procaspases from Computer Simulations
TL;DR: The most stable structure predicted for procaspase 8 is a dimer, in which the position of the linker is remarkably different from the one observed in procaspases 3 and 7, leading to the fact that all the contacts that stabilize the active site are essentially formed.
Posted ContentDOI
On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study
Riccardo Capelli,Riccardo Capelli,Wenping Lyu,Wenping Lyu,Viacheslav Bolnykh,Simone Meloni,Jógvan Magnus Haugaard Olsen,Ursula Rothlisberger,Michele Parrinello,Michele Parrinello,Michele Parrinello,Paolo Carloni +11 more
TL;DR: An established method is used to calculate koff values—frequency-adaptive metadynamics with force field— and a subsequent QM/MM descriptions of the interactions and it turns out that this discrepancy is partly caused by lack of electronic polarization and/or charge transfer in commonly employed force field.
Journal ArticleDOI
MiMiC: Multiscale Modeling in Computational Chemistry.
Viacheslav Bolnykh,Jógvan Magnus Haugaard Olsen,Simone Meloni,Martin Peter Bircher,Emiliano Ippoliti,Paolo Carloni,Paolo Carloni,Ursula Rothlisberger +7 more
TL;DR: This paper presents a meta-analyses of the proton-proton-molecular interactions between Na6(SO4)(SO3) and Na2SO4 in an attempt to establish a stationary phase for the response of the E-modulus of the Higgs particle.
Book ChapterDOI
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
Jens Dreyer,Giuseppe Brancato,Emiliano Ippoliti,Vito Genna,Marco De Vivo,Paolo Carloni,Ursula Rothlisberger +6 more
TL;DR: First-principle (especially density functional theory)-based simulations are of paramount importance in studying biological reactivity and photophysics, as well as in the investigation of transition metal ions in biology and pharmacy.
Journal ArticleDOI
Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.
Basile F. E. Curchod,Pabloc Campomanes,Andrey Laktionov,Marilisa Neri,Thomas J. Penfold,Stefano Vanni,Ivano Tavernelli,Ursula Rothlisberger +7 more
TL;DR: The theoretical tools of this group have been extended with the explicit inclusion of nonadiabatic effects in the framework of Ehrenfest dynamics and Tully's fewest switches surface hopping, which allow the theoretical description of nonidiabatic ultrafast phenomena in the gas phase as well as in solution, and complex biological environments.