Lab Key visual

Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.


Latest Publications

P. Diamantis; I. Tavernelli; U. Rothlisberger : Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair; Journal Of Chemical Theory And Computation. 2019-03-01. Vol. 15, num. 3, p. 2042-2052. DOI : 10.1021/acs.jctc.8b00645.
M. P. Bircher; P. Lopez-Tarifa; U. Rothlisberger : Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians; Journal Of Chemical Theory And Computation. 2019-01-01. Vol. 15, num. 1, p. 557-571. DOI : 10.1021/acs.jctc.8b00897.
F. Kiani; N. Ashari Astani; R. Rahighi; A. Tayyebi; M. Tayebi et al. : Effect of graphene oxide nanosheets on visible light-assisted antibacterial activity of vertically-aligned copper oxide nanowire arrays; Journal of Colloid and Interface Science. 2018-07-01. Vol. 521, p. 119-131. DOI : 10.1016/j.jcis.2018.03.013.
L. Casalino; G. Palermo; A. Spinello; U. Röthlisberger; A. Magistrato : All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome; Proceedings of the National Academy of Sciences of the United States of America. 2018-06-26. Vol. 115, num. 26, p. 6584-6589. DOI : 10.1073/pnas.1802963115.
M. P. Bircher; U. Röthlisberger : Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations; Journal of Physical Chemistry Letters. 2018-06-25. Vol. 9, num. 14, p. 3886-3890. DOI : 10.1021/acs.jpclett.8b01620.
M. P. Bircher; U. Röthlisberger : Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases; J Chem Theory Comput. 2018-05-04. Vol. 14, num. 6, p. 3184-3195. DOI : 10.1021/acs.jctc.8b00069.
V. Scutelnic; M. A. S. Perez; M. Marianski; S. Warnke; A. Gregor et al. : The Structure of the Protonated Serine Octamer; Journal of the American Chemical Society. 2018-04-11. Vol. 120, num. 24, p. 7554-7560. DOI : 10.1021/jacs.8b02118.
E. Liberatore; R. Meli; U. Röthlisberger : A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations; Journal of Chemical Theory and Computation. 2018-04-06. Vol. 14, num. 6, p. 2834-2842. DOI : 10.1021/acs.jctc.7b01189.
M. P. Bircher : Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves. Lausanne, EPFL, 2018. DOI : 10.5075/epfl-thesis-9041.
K. El Hage; S. Brickel; S. Hermelin; G. Gaulier; C. Schmidt et al. : Publisher's Note: “Implications of short time scale dynamics on long time processes” (Struct. Dyn. 4, 061507 (2017)]; Structural Dynamics. 2018-01-01. Vol. 5, num. 1, p. 019901. DOI : 10.1063/1.5020803.
E. Bozkurt; M. A. S. Perez; R. Hovius; N. J. Browning; U. Rothlisberger : A genetic algorithm based design and experimental characterization of a highly thermostable metalloprotein; Journal of the American Chemical Society. 2018. Vol. 140, num. 13, p. 4517-4521. DOI : 10.1021/jacs.7b10660.
E. Bozkurt : Reprogramming the B1 Domain of Streptococcal Protein G (GB1). Lausanne, EPFL, 2018. DOI : 10.5075/epfl-thesis-8029.