Vabilo na Preglov kolokvij / Invitation to the Pregl Colloquium

[Brigita Pirc]

VABILO NA PREGLOV KOLOKVIJ / INVITATION TO THE PREGL COLLOQUIUM

Prof. Dr. Ursula Röthlisberger
Laboratory of Computational Chemistry and Biochemistry, Federal Institute of Technology, EPFL, 1015 Lausanne, Switzerland


Četrtek/ Thursday 23. 05. 2013, ob / at 13:00
Velika predavalnica Kemijskega inštituta / Lecture Hall at the National Institute of Chemistry, Hajdrihova 19, Ljubljana

>From Anticancer Drugs to Photoactive Proteins:
Dynamics of Complex Systems by Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations

[mavri]

One of the main goals of our research is the description of quantum mechanical phenomena in extended, heterogeneous systems, in particular biological systems. To this end, we have developed a combination of density functional based Car-Parrinello simulations and classical molecular dynamics simulations based on empirical force fields [1]. With such mixed quantum mechanical/ molecular mechanical (QM/MM) simulations complex systems can be described in an hierarchical approach, in which part of the system (the electronically active component) is described at the level of a first-principles electronic structure method whereas the effects of the environment are taken into account within the framework of a classical force field. In this way the mechanism of chemical reactions that occur in extended systems can be studied in situ [2].
We have also extended this type of QM/MM ground state simulations to adiabatic and nonadiabatic dynamics [3] in electronically excited states. This extension enables the study of optical and photochemical properties of complex systems, such as e.g. the characterization of photoactive proteins [4].


[1] A. Laio, J. VandeVondele, and U. Rothlisberger, A Hamiltonian Electrostatic Coupling Scheme for Hybrid Car-Parrinello Simulations, J. Chem. Phys. 116, 6941-6948 (2002)
[2] C. Gossens, I. Tavernelli, and U. Rothlisberger, DNA structural distorsions induced by rutheniumarene anticancer compounds, J. Am. Chem. Soc. 130, 10921-10928 (2008)
[3] E. Tapavicza, I. Tavernelli, and U. Rothlisberger, Trajectory surface hopping within linear response time-dependent density functional theory, Phys. Rev. Lett. 98, Art. No. 023001 (2007)
[4] U. Röhrig, L. Guidoni, A. Laio, I. Frank and U. Rothlisberger, A Molecular Spring for Vision, J. Am. Chem. Soc 126, 15328-15329 (2004)

Vljudno vabljeni! / Kindly invited!

Info: Janez Mavri; janez.mavri at ki.si<mailto:janez.mavri at ki.si>


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