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.

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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

Rector’s Award for Junior Academics

CenaRpM-JHI was very pleased being selected by the scientific committee to receive the Rector’s Award for Junior Academics at University of Chemistry and Technology, Prague.

Four academics, from UCT, received the award in Betlehem Chapel in the Old Town in Prague, at that place, where Jan Hus hold his sermons in 15th century. Link to UCT news (in Czech).   Link to Jan Hus on wiki.

IMG_3692_cutout

Overall, this competition for young researchers at UCT was a big success for a whole Department of Physical Chemistry, since Marcela Dendisova (left), and Daniel Ondo, received a supporting price.

Return fellowship granted

My reintegration project with the title

“Microscopic insight into solvent-specific sorption and salting-out effects from MD simulations and theory of solution”

was granted by Alexander von Humboldt foundation for the period 6/2015-6/2016. As aimed, it will help me to integrate into Physical Chemistry Department at UCT, Prague. In particular I plan to cooperate with group of doc. Karel Friess (sorption into polymers ), and team around Dr. Pavel Vrbka (salting-out effects).

MTBE-preliminary-MD-final-web