Leonardo Guidoni

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Protonation of the chromophore in the photoactive yellow protein

Ursula Röthlisberger, Leonardo Guidoni

2007

Solvent and protein effects on the structure and dynamics of the rhodopsin chromophore

Ursula Röthlisberger, Leonardo Guidoni

The structure and dynamics of the retinal chromophore of rhodopsin are investigated systematically in different environments (vacuum, methanol soln., and protein binding pocket) and with different computational approaches (classical, quantum, and hybrid qu ...

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

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

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

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

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

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

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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