A comparative theoretical study of dipeptide solvation in water. - Håkan W. Hugosson; Alessandro Laio; Patrick Maurer; Ursula Rothlisberger (J. Comput. Chem., 2006)

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. - Katrin Spiegel; Alessandra Magistrato; Patrick Maurer; Paolo Ruggerone; Ursula Rothlisberger; Paolo Carloni; Jan Reedijk; Michael L. Klein (J. Comput. Chem., 2008)

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations. - Stefano Vanni; Marilisa Neri; Ivano Tavernelli; Ursula Rothlisberger (PLoS Comput. Biol., 2011)

Two Misfolding Routes for the Prion Protein around pH 4.5. - Julian Garrec; Ivano Tavernelli; Ursula Rothlisberger (PLoS Comput. Biol., 2013)

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets. - Giulia Palermo; Inga Bauer; Pablo Campomanes; Andrea Cavalli; Andrea Armirotti; Stefania Girotto; Ursula Rothlisberger; Marco de Vivo (PLoS Comput. Biol., 2015)

Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1. - Siri Camee van Keulen; Ursula Rothlisberger (PLoS Comput. Biol., 2017)

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals. - Neil J. Bruce; Daniele Narzi; Daniel Trpevski; Siri Camee van Keulen; Anu G. Nair; Ursula Rothlisberger; Rebecca C. Wade; Paolo Carloni; Jeanette Hellgren Kotaleski (PLoS Comput. Biol., 2019)

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves. - Martin P. Bircher; Ursula Rothlisberger (Comput. Phys. Commun., 2020)

Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells. - Tzu-Sen Su; Felix Thomas Eickemeyer; Michael A. Hope; Farzaneh Jahanbakhshi; Marko Mladenovic; Jun Li; Zhiwen Zhou; Aditya Mishra; Jun-Ho Yum; Dan Ren; Anurag Krishna; Olivier Ouellette; et al. (Zenodo, 2020)

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3. - Ariadni Boziki; Pablo Baudin; Elisa Liberatore; Negar Ashari Astani; Ursula Rothlisberger (J. Comput. Chem., 2022)

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. - Bharath Raghavan; Florian K. Schackert; Andrea Levy; Sophia K. Johnson; Emiliano Ippoliti; Davide Mandelli; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger; Paolo Carloni (J. Chem. Inf. Model., 2023)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More. - Andrej Antalík; Andrea Levy; Sophia K. Johnson; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger (J. Chem. Inf. Model., 2025)

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations. - Andrea Levy; Andrej Antalík; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger (J. Chem. Inf. Model., 2025)