Vabilo na predavanje / Invitation to the lecture, dr. Gerhard Koenig

[Glavna Pisarna]

Vabilo na predavanje / Invitation to the lecture


Dr. Gerhard Koenig
Četrtek / Thursday 26. 7. 2017, ob / at 13:00

Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany


Velika predavalnica Kemijskega inštituta /
Great Lecture Hall, National Institute of Chemistry;
Hajdrihova 19, Ljubljana


The Art of the Soluble - Computing Hydration Free Energies and Distribution Coefficients

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.

Predavanje bo v angleščini.
info: janez.konc at ki.si<mailto:janez.konc at ki.si>




Brigita Pirc
Odnosi z javnostmi / Public Relations

[KI]

[KI]



Kemijski inštitut / National Institute of Chemistry
Hajdrihova 19
SI-1000 Ljubljana
Slovenija / Slovenia
Telefon / Phone: 00386 1 476 02 25
brigita.pirc at ki.si<mailto:brigita.pirc at ki.si>     www.ki.si<http://www.ki.si/>






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