Ursula Röthlisberger

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Related publications (291)

Hydroxide and proton migration in aquaporins

Hypothetical hydroxide and proton migration along the linear water chain in Aquaporin GlpF from Escherichia coli are studied by ab initio Car-Parrinello mol. dynamics simulations. It is found that the protein stabilizes a bipolar single file of water. The ...

2005

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

2005

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Ursula Röthlisberger, Leonardo Guidoni

To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...

2005

Variational optimization of effective atom centered potentials for molecular properties

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

2005

Variational Particle Number Approach for Rational Compound Design

Ursula Röthlisberger, Anatole von Lilienfeld

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and t ...

2005

Rational design of organo-ruthenium anticancer compounds

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

Organometallic ruthenium(II)-arene complexes are currently attracting increasing interest as anticancer compds. with the potential to overcome drawbacks of traditional drugs like cisplatin with respect to resistance, selectivity, and toxicity. Rational des ...

2005

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study

Rosario Scopelliti, Paul Joseph Dyson, Ursula Röthlisberger, Ivano Tavernelli, Antoine Dorcier, Christian Gossens

Ru(II) and Os(II) p-cymene dichloride complexes with either a pta (1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) or [pta-Me]Cl ligand which exhibit anticancer activity were prepd. and characterized by 1H and 31P NMR spectroscopy and mass spectrometry. Thr ...

2005

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Marc-Etienne Moret, Ursula Röthlisberger, Leonardo Guidoni, Ivano Tavernelli, Enrico Marko Tapavicza

The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...

2005

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

Ursula Röthlisberger

The optical properties of mols. in complex environments were studied within hybrid time-dependent d. functional theory / mol. mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent d. f ...

2005

Binding of organoruthenium anticancer drugs to DNA

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

Organoruthenium compds. have emerged as promising novel anticancer agents but very little is known about their mol. mechanism of action. Here, we present classical and mixed QM/MM first-principles MD simulations of two ruthenium(II) compds. and their bindi ...

2005

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)(12) and Ir-4(CO)(11)(mu-SO2)

Gabor Laurenczy, Raymond Roulet, Zoltan Beni, Ursula Röthlisberger, Leonardo Guidoni

As observed by variable-temperature and -pressure C-13 NMR, intramolecular carbonyl scrambling in Ir2Rh2(CO)(12) and Ir-4(CO)(11)(mu-SO2) proceeds via a 'change of basal face' mechanism. In both cases the site exchange process has a positive activation vol ...

2005

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