I. Tavernelli

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA (2008)

Masson, F, Laino, T, Tavernelli, I, Rothlisberger, U, Hutter, J

DNA structural distortions induced by ruthenium-arene anticancer compounds (2008)

Gossens, C., Tavernelli, I., Rothlisberger, U.

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT (2007)

Lin, I-C., Von Lilienfeld, O. A., Coutinho-Neto, M. D., Tavernelli, I., Rothlisberger, U.

Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases (2007)

Gossens, C, Tavernelli, I, Rothlisberger, U

Study of weakly bonded carbon compounds using dispersion corrected density functional theory (2007)

Tapavicza, E, Lin, I, VonLilienfeld, OA, Tavernelli, I, Coutinho, M, Rothlisberger, U

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr (2007)

Lin, I-C., Coutinho-Neto, M. D., Felsenheimer, C., Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U.

Trajectory surface hopping within linear response time-dependent density functional theory (2007)

Tapavicza, E., Tavernelli, I., Rothlisberger, U.

Microsolvation effects on the excited-state dynamics of protonated tryptophan (2007)

Rizzo, T.R., Rothlisberger, U., Cascella, M., Tavernelli, I., Guglielmi, M., Kamariotis, A., ...

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study (2007)

Helm, L., Rothlisberger, U., Tavernelli, I., Yazyev, O.

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations (2007)

Komin, S., Gossens, C., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

The interplay between protein dynamics and frustration of non-bonded interactions as revealed by molecular dynamics simulations (2006)

Tavernelli, I., Di Iorio, E. E.

The mechanism that allows proteins with the same fold to be different in their dynamic and stability properties is poorly understood. We report here the results of mol. dynamics (MD) simulations on...

Variational optimization of effective atom centered potentials for molecular properties (2005)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2005)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Variational optimization of effective atom centered potentials for molecular properties (2005)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory (2005)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Optimization of effective atom centered potentials for London dispersion forces in density functional theory (2004)

Von Lilienfeld,O. A., Tavernelli,I., Rothlisberger,U., Sebastiani,Daniel

Optimization of effective atom centered potentials for London dispersion forces in density functional theory (2004)

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., Sebastiani, Daniel

Dynamic properties of monomeric insect erythrocruorin III from Chironomus thummi-thummi: relationships between structural flexibility and functional complexity.

Di Iorio, E E, Tavernelli, I, Yu, W

We have investigated the kinetics of geminate carbon monoxide binding to the monomeric component III of Chironomus thummi-thummi erythrocruorin, a protein that undergoes pH-induced conformational...

Dynamic properties of monomeric insect erythrocruorin III from Chironomus thummi-thummi: relationships between structural flexibility and functional complexity.

Di Iorio, E E, Tavernelli, I, Yu, W

We have investigated the kinetics of geminate carbon monoxide binding to the monomeric component III of Chironomus thummi-thummi erythrocruorin, a protein that undergoes pH-induced conformational...