Computer Simulation Study of the Transfer of Ions through Water/Organic Interface - An Intrinsic Approach

by Pal Jedlovszky

Friday 5 Oct 2012, 11:00 → 13:00 Europe/Rome

Aula Corbino (Dip. di Fisica - Edificio E. Fermi)

Within the framework of our present studies we introduce a novel intrinsic approach to the calculation of the free energy profile of transfer of various ions and molecules through a water/organic liquid-liquid interface. Our method is based on the ITIM analysis from which we may obtain the full list of interfacial molecules for an arbitrary, conveniently chosen number of frames, which obviously allows us to calculate the intrinsic distance of the ion/molecule in question from the real intrinsic molecularly rough interface. Thus, by merging the ITIM analysis with the! existing methods for PMF calculations, we may map the free energy of solvation with a higher accuracy, with respect to the true surface instead of the approximated molecularly flat macroscopic plane of the interface.