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</o:shapelayout></xml><![endif]--></head><body lang=SL link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=FR><o:p> </o:p></span></p><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 PREDAVANJE / INVITATION TO THE LECTURE<o:p></o:p></span></p><p class=MsoNormal align=center style='text-align:center'><b><span style='font-size:20.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL'><o:p> </o:p></span></b></p><p class=MsoNormal align=center style='margin-bottom:6.0pt;text-align:center'><b><span style='font-size:20.0pt;font-family:"Verdana","sans-serif";mso-fareast-language:SL'>Dr. David M. Smith<o:p></o:p></span></b></p><p class=MsoPlainText align=center style='text-align:center'><i><o:p> </o:p></i></p><p class=MsoNormal align=center style='margin-bottom:6.0pt;text-align:center'><span lang=EN-US style='font-size:12.0pt;font-family:"Arial","sans-serif";mso-fareast-language:SL'>Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Zagreb, Croatia<o:p></o:p></span></p><p class=MsoNormal align=center style='text-align:center;line-height:150%'><b><span style='font-size:8.0pt;line-height:150%;font-family:"Verdana","sans-serif"'><o:p> </o:p></span></b></p><p class=MsoNormal align=center style='margin-bottom:6.0pt;text-align:center'><b><span style='font-size:16.0pt;font-family:"Verdana","sans-serif"'>Sreda / Wednesday, 21. 12. 2011, ob / at 13:00<o:p></o:p></span></b></p><h6 style='mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:6.0pt;margin-left:0cm'><span lang=FR style='font-size:12.0pt;font-family:"Verdana","sans-serif"'>Velika predavalnica Kemijskega inštituta / Lecture Hall at the National Institute of Chemistry; Hajdrihova 19, Ljubljana <o:p></o:p></span></h6><p class=MsoNormal align=center style='text-align:center'><b><span lang=EN-GB style='font-family:"Verdana","sans-serif";color:#993366'><o:p> </o:p></span></b></p><p class=MsoNormal align=center style='margin-bottom:6.0pt;text-align:center'><b><span lang=EN-GB style='font-size:20.0pt;font-family:"Verdana","sans-serif";color:#993366'>The Activation of Coenzyme B<sub>12</sub> <o:p></o:p></span></b></p><p class=MsoBodyText style='margin-bottom:0cm;margin-bottom:.0001pt'><span lang=FR><o:p> </o:p></span></p><p class=MsoBodyText style='margin-bottom:0cm;margin-bottom:.0001pt'><span lang=EN-GB style='font-family:"Verdana","sans-serif"'>Povzetek / Abstract<o:p></o:p></span></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify'><span lang=EN-GB style='font-family:"Verdana","sans-serif"'>Enzymes that rely on coenzyme B<sub>12</sub> (5’-deoxyadenosylcobalamin) have generated a great deal of interest in the scientific community. One particular focus has been the activation of the Co–C bond of the coenzyme and its connection to the subsequent hydrogen-atom abstraction from the substrate. In this contribution, we address these issues with a state-of-the-art QM/MM first principles molecular dynamics study of the methylmalonyl-CoA mutase catalysed reaction. Using techniques such as constrained- and meta-dynamics, we evaluate the free energy profiles associated with the initial steps of this reaction.<o:p></o:p></span></p><p class=MsoNormal align=center style='margin-bottom:6.0pt;text-align:center'><b><span style='font-family:"Times","serif";mso-fareast-language:SL'><img width=276 height=204 id="Picture_x0020_3" src="cid:image001.png@01CCBBDF.B563CEE0"></span></b><span lang=HR><o:p></o:p></span></p><p class=MsoNormal style='margin-bottom:6.0pt;text-align:justify'><span lang=EN-GB style='font-family:"Verdana","sans-serif"'>By analysing the dynamics of the natural cofactor and two dideoxy analogues, we shed new light on the important catalytic effects as well as the way in which the enzyme controls the highly reactive 5’-deoxyadenosyl radical intermediate.<o:p></o:p></span></p><p class=MsoNormal align=center style='text-align:center'><b><span lang=EN-GB style='font-size:9.0pt;font-family:"Verdana","sans-serif";color:#993366'><o:p> </o:p></span></b></p><p class=MsoNormal align=center style='text-align:center'><span lang=EN-US style='font-size:12.0pt;font-family:"Arial","sans-serif";mso-fareast-language:SL'>Vljudno vabljeni! / Kindly invited!<o:p></o:p></span></p><p class=MsoNormal><span lang=FR><o:p> </o:p></span></p></div></body></html>