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

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; Proc. Natl. Acad. Sci.. 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; J. Phys. Chem. Lett.. 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. 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. : Implications of Short Time Scale Dynamics on Long Time Processes; 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.
K. El Hage; S. Brickel; S. Hermelin; G. Gaulier; C. Schmidt et al. : Implications of short time scale dynamics on long time processes; Structural Dynamics. 2017. Vol. 4, num. 6, p. 061507. DOI : 10.1063/1.4996448.
M. P. Bircher; E. Liberatore; N. J. Browning; S. Brickel; C. Hofmann et al. : Nonadiabatic effects in electronic and nuclear dynamics; Structural Dynamics. 2017. Vol. 4, num. 6, p. 061510. DOI : 10.1063/1.4996816.