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Journal of Chemical Theory and Computation|September 14, 2020
Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics SimulationsPolydefkis Diamantis, Ivano Tavernelli, Ursula RothlisbergerAccounts of Chemical Research|June 19, 2002
The role and perspective of ab initio molecular dynamics in the study of biological systemsPaolo Carloni, Ursula Rothlisberger, Michele ParrinelloBiochemistry|December 13, 2016
Effect of N-Terminal Myristoylation on the Active Conformation of Gα<sub>i1</sub>-GTPSiri C van Keulen, Ursula RothlisbergerPhysical Review Letters|March 16, 2007
Trajectory surface hopping within linear response time-dependent density-functional theoryEnrico Tapavicza, Ivano Tavernelli, Ursula RothlisbergerJournal of Chemical Theory and Computation|January 24, 2023
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide StructuresJustin Villard, Murat Kılıç, Ursula RothlisbergerPlos Computational Biology|May 23, 2013
Two misfolding routes for the prion protein around pH 4.5Julian Garrec, Ivano Tavernelli, Ursula RothlisbergerPlos Computational Biology|September 12, 2017
Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1Siri Camee van Keulen, Ursula RothlisbergerJournal of Chemical Theory and Computation|November 21, 2015
Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional TheoryManuel Doemer, Ivano Tavernelli, Ursula RothlisbergerJournal of Chemical Theory and Computation|April 7, 2018
A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics SimulationsElisa Liberatore, Rocco Meli, Ursula RothlisbergerJournal of Chemical Theory and Computation|January 26, 2019
Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and RepairPolydefkis Diamantis, Ivano Tavernelli, Ursula RothlisbergerPageof 20