Ursula Rothlisberger

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More.
J. Chem. Inf. Model.
Andrej Antalík, Andrea Levy, Sophia K. Johnson, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger
2025 J jnl
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations.
J. Chem. Inf. Model.
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger
2023 J jnl
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.
J. Chem. Inf. Model.
Bharath Raghavan, Florian K. Schackert, Andrea Levy, Sophia K. Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger, Paolo Carloni
2022 J jnl
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3.
J. Comput. Chem.
Ariadni Boziki, Pablo Baudin, Elisa Liberatore, Negar Ashari Astani, Ursula Rothlisberger
2020 J jnl
From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves.
Comput. Phys. Commun.
Martin P. Bircher, Ursula Rothlisberger
2019 J jnl
Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals.
PLoS Comput. Biol.
Neil J. Bruce, Daniele Narzi, Daniel Trpevski, Siri Camee van Keulen, Anu G. Nair, Ursula Rothlisberger, Rebecca C. Wade, Paolo Carloni, Jeanette Hellgren Kotaleski
2017 J jnl
Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1.
PLoS Comput. Biol.
Siri Camee van Keulen, Ursula Rothlisberger
2015 J jnl
Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets.
PLoS Comput. Biol.
Giulia Palermo, Inga Bauer, Pablo Campomanes, Andrea Cavalli, Andrea Armirotti, Stefania Girotto, Ursula Rothlisberger, Marco de Vivo
2013 J jnl
Two Misfolding Routes for the Prion Protein around pH 4.5.
PLoS Comput. Biol.
Julian Garrec, Ivano Tavernelli, Ursula Rothlisberger
2011 J jnl
Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations.
PLoS Comput. Biol.
Stefano Vanni, Marilisa Neri, Ivano Tavernelli, Ursula Rothlisberger
2008 J jnl
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure.
J. Comput. Chem.
Katrin Spiegel, Alessandra Magistrato, Patrick Maurer, Paolo Ruggerone, Ursula Rothlisberger, Paolo Carloni, Jan Reedijk, Michael L. Klein
2006 J jnl
A comparative theoretical study of dipeptide solvation in water.
J. Comput. Chem.
Håkan W. Hugosson, Alessandro Laio, Patrick Maurer, Ursula Rothlisberger