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Ursula Röthlisberger

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Publications associées (291)

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

2009

DNA structural distortions induced by ruthenium-arene anticancer compounds

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

2008

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Hajer Ouertatani-Sakouhi, Michele Cascella, Farah El Turk, Magdalena Zweckstetter

Macrophage migration inhibitory factor (MIF) is a multifunctional protein and a major mediator of innate immunity. Although X-ray crystallography revealed that MIF exists as a homotrimer, its oligomerization state in vivo and the factors governing its olig ...

American Chemical Society2008

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA

Ursula Röthlisberger, Ivano Tavernelli

2008

QMMM study of the thymine dimer radical anion splitting reaction: A comparison between the self-repair and the photolyase catalyzed process

Ursula Röthlisberger

2008

Parameterization of novel azole-bridged diplatinum anticancer drugs via a QM/MM force matching procedure

Ursula Röthlisberger

2008

Atom-centered potentials for describing dispersion forces in density functional theory

Ursula Röthlisberger, I-Chun Lin

2008

Describing weak interactions of biomolecules with dispersion-corrected density functional theory

Ursula Röthlisberger, I-Chun Lin

2008

Hybrid QM/MM molecular dynamics study of copper binding sites in the C-terminal domain of mouse prion protein

Ursula Röthlisberger, Leonardo Guidoni, Maria Carola Colombo

2008

Mixed Time-Dependent Density-Functional/Classical Trajectory Study of Oxirane Photochemistry

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2008

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA

Ursula Röthlisberger, Ivano Tavernelli, Florent François Masson

2008

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, Enrico Marko Tapavicza, I-Chun Lin

2007

pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach

Paul Joseph Dyson, Ursula Röthlisberger, Antoine Dorcier, Christian Gossens

A combined d. functional theory/continuum electrostatics approach was used to est. the pKa values of metal-based compds. and their hydrolysis products. Specifically, the protonation states and abs. pKa values of [M(h6-arene)(X)(Y)(pta)]n+ (M = Ru or Os; ar ...

2007

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, I-Chun Lin

2007

Automated parameterization of biomolecular force fields from QM/MM simulations through force matching

Ursula Röthlisberger

2007

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

Lothar Helm, Ursula Röthlisberger, Ivano Tavernelli, Oleg Yazyev

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...

2007

Trajectory surface hopping within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2007

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations

Ursula Röthlisberger, Christian Gossens

2007

The protonation state of of the Glu-71/Asp-80 residues in the KcsA Potassium channel: A first-principles QM/MM molecular dynamics study

Denis Bucher, Ursula Röthlisberger, Leonardo Guidoni

2007

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge Transfer Transitions by Three-Component Reactions

Kay Severin, Rosario Scopelliti, Nicolas Christinat, Ursula Röthlisberger, Emmanuel Croisier, Michele Cascella

The three-component reaction of aryl boronic acids with 1,2,4,5-tetrahydroxybenzene and 1,2-bis(4-pyridyl)ethylene or 4,4-bipyridine leads to the formation of dark-purple boronate ester polymers. Crystallographic analyses show that the polymer strands have ...

2007

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