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<p class="MsoNormal"><span lang="EN-US" style="color:windowtext"> </span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span style="font-size:14.0pt;color:windowtext">Vabilo na predavanje
</span><span lang="EN-US" style="font-size:14.0pt;color:windowtext">/ Invitation to the lecture</span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span lang="EN-US" style="font-size:12.0pt;color:windowtext"> </span><span style="color:windowtext"><o:p></o:p></span></p>
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<p class="MsoNormal" align="center" style="text-align:center;layout-grid-mode:char;text-autospace:none;vertical-align:baseline">
<b><span style="font-size:20.0pt;color:windowtext">Dr. Gerhard Koenig</span></b><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span style="font-size:20.0pt;color:windowtext">Četrtek / Thursday 26. 7. 2017, ob / at 13:00
<o:p></o:p></span></b></p>
<p class="MsoPlainText" align="center" style="text-align:center">Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany<o:p></o:p></p>
<p class="MsoNormal" align="center" style="text-align:center"><span style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><b><span style="font-size:16.0pt;color:windowtext"> </span></b><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span style="font-size:14.0pt;color:windowtext">Velika predavalnica Kemijskega inštituta /
</span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span style="font-size:14.0pt;color:windowtext">Great Lecture Hall, National Institute of Chemistry;
</span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" align="center" style="text-align:center"><span style="font-size:14.0pt;color:windowtext">Hajdrihova 19, Ljubljana</span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="EndNoteBibliography" style="margin-bottom:0cm;margin-bottom:.0001pt"><span style="font-size:14.0pt;color:windowtext"> </span><span style="color:windowtext"><o:p></o:p></span></p>
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<b><span style="font-size:18.0pt;color:windowtext">The Art of the Soluble - Computing Hydration Free Energies and Distribution Coefficients
</span></b><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" style="layout-grid-mode:char"><span style="font-size:14.0pt;color:windowtext"> </span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:5.0pt;text-align:justify;layout-grid-mode:char">
<span style="font-size:14.0pt;color:windowtext">Most chemical reactions happen in solution. By properly choosing the solvent environment, chemists can steer the direction of chemical pathways or extract the products of a synthesis. In biochemistry, the aqueous
environment plays a prominent role in form of the hydrophobic effect, which drives protein folding, membrane insertion, or protein-ligand binding. Thus, no molecular theory of such phenomena can be accurate without a correct representation of the solute-solvent
interactions. One way to measure such solute-solvent interactions is the determination of transfer free energies between the gas phase and aqueous solution (the hydration free energy), or transfer free energies between two immiscible liquids (distribution
coefficients). We will discuss how such free energy differences can be calculated with computer simulations, and also compare the accuracy of different levels of theory, such as classical force fields, semi-empirical theory and QM/MM. <o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:5.0pt;text-align:justify;layout-grid-mode:char">
<span style="color:windowtext"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-bottom:5.0pt;text-align:justify;layout-grid-mode:char">
<span style="font-size:14.0pt;color:windowtext">Predavanje bo v angleščini.</span><span style="color:windowtext"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;color:windowtext">info:
<a href="mailto:janez.konc@ki.si"><span style="color:windowtext">janez.konc@ki.si</span></a>
</span><span style="color:windowtext"><o:p></o:p></span></p>
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<p class="MsoNormal" style="line-height:14.0pt"><b><span style="font-size:10.0pt">Brigita Pirc</span></b><o:p></o:p></p>
<p class="MsoNormal" style="line-height:14.0pt"><span style="font-size:10.0pt">Odnosi z javnostmi /
<i>Public Relations</i></span><o:p></o:p></p>
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<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt">Kemijski inštitut /
<i>National Institute of Chemistry </i></span><o:p></o:p></p>
<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt">Hajdrihova 19</span><o:p></o:p></p>
<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt">SI-1000 Ljubljana</span><o:p></o:p></p>
<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt">Slovenija /
<i>Slovenia</i></span><o:p></o:p></p>
<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt">Telefon / Phone: 00386 1 476 02 25</span><o:p></o:p></p>
<p class="MsoNormal" style="line-height:13.0pt"><span style="font-size:10.0pt"><a href="mailto:brigita.pirc@ki.si"><span style="color:#8DB3E2">brigita.pirc@ki.si</span></a>
</span><span style="color:#1F497D;mso-fareast-language:SL"><a href="http://www.ki.si/"><span style="font-size:10.0pt">www.ki.si</span></a></span><o:p></o:p></p>
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