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<p class="MsoTitle" style="margin:0cm;margin-bottom:.0001pt"><span style="font-size:8.0pt;font-family:"Verdana","sans-serif";color:black;font-weight:normal"><o:p> </o:p></span></p>
<p class="MsoTitle" style="margin:0cm;margin-bottom:.0001pt"><span style="font-size:18.0pt;font-family:"Verdana","sans-serif";color:black;font-weight:normal">VABILO NA PREGLOV KOLOKVIJ / INVITATION TO THE PREGL COLLOQUIUM<o:p></o:p></span></p>
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<b><span lang="FR" style="font-size:20.0pt;font-family:"Verdana","sans-serif"">Prof. Dr. Ursula Röthlisberger</span></b><b><span style="font-size:12.0pt;font-family:"Arial-BoldMT","sans-serif";mso-fareast-language:SL"><o:p></o:p></span></b></p>
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<span lang="EN-GB" style="font-size:12.0pt;font-family:"Verdana","sans-serif"">Laboratory of Computational Chemistry and Biochemistry, Federal Institute of Technology, EPFL, 1015 Lausanne, Switzerland<o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-family:"Arial","sans-serif";mso-fareast-language:SL"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-family:"Arial","sans-serif";mso-fareast-language:SL"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span style="font-size:16.0pt;font-family:"Verdana","sans-serif"">Èetrtek/ Thursday 23. 05. 2013, ob / at 13:00<o:p></o:p></span></b></p>
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<span lang="EN-GB" style="font-size:12.0pt;font-family:"Verdana","sans-serif"">Velika predavalnica Kemijskega in¹tituta / Lecture Hall at the National Institute of Chemistry, Hajdrihova 19, Ljubljana
<o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span lang="EN-GB" style="font-size:18.0pt;font-family:"Verdana","sans-serif";color:#993366"><o:p> </o:p></span></b></p>
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<b><span lang="EN-GB" style="font-size:18.0pt;font-family:"Verdana","sans-serif";color:#993366">From Anticancer Drugs to Photoactive Proteins:<o:p></o:p></span></b></p>
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<span lang="EN-GB" style="font-size:14.0pt;font-family:"Verdana","sans-serif";color:#993366">Dynamics of Complex Systems by Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations<o:p></o:p></span></p>
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<b><span lang="EN-GB" style="font-size:14.0pt;font-family:"Verdana","sans-serif";color:#993366"><o:p> </o:p></span></b></p>
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<span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL"><img width="271" height="295" id="Picture_x0020_2" src="cid:image001.jpg@01CE514A.C6995390" alt="mavri"></span><b><span lang="EN-GB" style="font-size:14.0pt;font-family:"Verdana","sans-serif";color:#993366"><o:p></o:p></span></b></p>
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<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">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
</span><i><span style="font-family:"Arial-ItalicMT","sans-serif";mso-fareast-language:SL">in situ
</span></i><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">[2].<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">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].<o:p></o:p></span></p>
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<span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">[1] A. Laio, J. VandeVondele, and U. Rothlisberger,
</span><i><span style="font-family:"Arial-ItalicMT","sans-serif";mso-fareast-language:SL">A Hamiltonian Electrostatic Coupling Scheme for Hybrid Car-Parrinello Simulations</span></i><b><i><span style="font-family:"Arial-BoldItalicMT","sans-serif";mso-fareast-language:SL">,
</span></i></b><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">J. Chem. Phys. 116, 6941-6948 (2002</span><span style="font-size:12.0pt;font-family:"ArialMT","sans-serif";mso-fareast-language:SL">)<o:p></o:p></span></p>
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<span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">[2] C. Gossens, I. Tavernelli, and U. Rothlisberger,
</span><i><span style="font-family:"Arial-ItalicMT","sans-serif";mso-fareast-language:SL">DNA structural distorsions induced by rutheniumarene anticancer compounds,
</span></i><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">J. Am. Chem. Soc. 130, 10921-10928 (2008)<o:p></o:p></span></p>
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<span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">[3] E. Tapavicza, I. Tavernelli, and U. Rothlisberger</span><i><span style="font-family:"Arial-ItalicMT","sans-serif";mso-fareast-language:SL">, Trajectory surface hopping within linear
response time-dependent density functional theory, Phys. Rev. Lett. 98, Art. No. 023001 (2007)<o:p></o:p></span></i></p>
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<span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">[4] U. Röhrig, L. Guidoni, A. Laio, I. Frank and U. Rothlisberger,
</span><i><span style="font-family:"Arial-ItalicMT","sans-serif";mso-fareast-language:SL">A Molecular Spring for Vision,
</span></i><span style="font-family:"ArialMT","sans-serif";mso-fareast-language:SL">J. Am. Chem. Soc 126, 15328-15329 (2004)</span><span lang="DE" style="font-size:8.0pt;font-family:"Arial Narrow","sans-serif";color:#333333"><o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="DE" style="font-size:8.0pt;font-family:"Arial Narrow","sans-serif";color:#333333"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-size:12.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL">Vljudno vabljeni! / Kindly invited!<o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-size:12.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-size:12.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL">Info: Janez Mavri;
<a href="mailto:janez.mavri@ki.si">janez.mavri@ki.si</a> <o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-size:12.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="FR"><o:p> </o:p></span></p>
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