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Physical Chemistry Chemical Physics : PCCP|May 29, 2009
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics studyMatteo Guglielmi, Ivano Tavernelli, Ursula RothlisbergerThe Journal of Physical Chemistry. B|May 14, 2009
Combined QM/MM and classical molecular dynamics study of [Ru(bpy)3]2+ in waterMarc-Etienne Moret, Ivano Tavernelli, Ursula RothlisbergerJournal of the American Chemical Society|April 28, 2012
Role of environment for catalysis of the DNA repair enzyme MutYElizabeth Brunk, J Samuel Arey, Ursula RothlisbergerNature Communications|May 11, 2023
Metal3D: a general deep learning framework for accurate metal ion location prediction in proteinsSimon L Dürr, Andrea Levy, Ursula RothlisbergerJournal of Chemical Theory and Computation|October 28, 2017
Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical PerspectiveEsra Bozkurt, Thereza A Soares, Ursula RothlisbergerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 20, 2005
Solvent and protein effects on the structure and dynamics of the rhodopsin chromophoreUte F Röhrig, Leonardo Guidoni, Ursula RothlisbergerBiochemistry|August 28, 2002
Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulationsUte F Röhrig, Leonardo Guidoni, Ursula RothlisbergerPhysical Chemistry Chemical Physics : PCCP|January 26, 2011
Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulationsBasile F E Curchod, Ivano Tavernelli, Ursula RothlisbergerBiophysical Journal|May 21, 2010
Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamicsDenis Bucher, Leonardo Guidoni, Paolo Carloni, et al.Journal of the American Chemical Society|March 18, 2005
Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteasesMichele Cascella, Cristian Micheletti, Ursula Rothlisberger, et al.Pageof 20