Seminars UCT/IOCB WS 2016

This year, we made an attempt to merge the Theoretical chemistry seminar at IOCB with those at Physical chemistry at UCT. This collaboration results in twelve great lectures with local as well as international/foreign speakers.

Time: Fridays 15.00
Place: A402 (UCT), B4 (B.4.29, IOCB)



Lower critical solution temperature of an ionic liquid and its control by supramolecular host–guest interactions

The LCST is not restricted to macromolecular systems only, but can be found even in binary mixtures, although rarely. In this work our colleagues found and  ionic-liquid, which has LCST (~45°C) , when mixed with acetone. It was found, that LCST is not present in any of other 10  organic solvents tested, and also not when anion of ionic liquid is modified. Moreover the LCST is very sensitive to the addition of supramolecular hosts, such as pillar[5]arene or crown ether, which decrease/or/increase the LCST by ~10°C, when present already below 100mM concentration.

The article is open-access thanks to the donation of the library FU Berlin. link



Joint experimental-theoretical project on PNIPAM granted !

The Czech Science Foundation granted our project with the title ‘Microscopic insight into collapse thermodynamics of thermoresponsive polymers’ for the period 2016-2018. Me and Vlada Palivec will provide an simulation and theoretical insight, supported by hard experimental data from Jakub Polak and Daniel Ondo.

We are looking for enthusiastic Bc./ MSc./PhD. students who to join us when revealing the complex thermodynamic and kinetic properties of these polymers, their interactions with salts, or their behavior at various environments and interfaces. Experimental, theoretical and computation works are possible.

More details about our project are available here.
Rough work plan and available topics for students are here.

Beyond spherical cow (patchy protein model)

We published in Journal of Physical Chemistry two papers on attractive interactions between like-charged biomolecules in the presence of explicit salt. Cemil Yigit introduced charged patchy protein models (CPPM), which allows to mimic basic electrostatic properties of proteins. The model allows for computationally feasible study of protein aggregation, or protein adsorption to polyelectrolyte. Although the protein is overall negatively (-)charged, the presence of highly charged(+) domains allows him to strongly bind the negatively charged(-) polyelectrolyte. The simulations were supplemented by mean-field theories such as Debye-Hückel, DLVO, or the orientationally averaged pair potential (OAPP).

CPPM-PEProtein-Protein paper

Protein-Polyelectrolyte paper

Spherical cow