Marketa moved for Inorganic Chemistry for her Master Studies at uCT.
We wish you all the best in the future and fingers crossed.
We are pleased that three new bachelor students, Anezka, Denis and Emil, joined our group. They will strengthen the theoretical&computation part of the group. Denis is dealing with Transition Path Sampling and large-scale simulations of pNIPAM, Emil will focus on Kirkwood-Buff theory of model systems, and Anezka contributes the simulation support of the GACR chromatography project (Dr. Katerina Uselova) at the Faculty of Science, Charles University.
See the group web page for more details.
Marketa and Adam successfully defended their bachelor theses and passed final exam in mid-June. Congratulations and enjoy the summer!
1 080 000 CPU hours were granted in 10th IT4I call for our project entitled: “From single chain collapse to phase separation”. Denis and Vladimir will be in charge of modeling and revealing another from many peculiarities which are observed for PNIPAM.
More details about this IT4I call in Ostrava – link.
Normal salts are well behaved and have uniform action (i.e. in the one direction) of the collapse-swelling equilibrium. So the more salt we add, the stronger the effect. However, guanidinium thiocyanate (GndSCN) is special and collapses the polymer at first dose, but but reswells the the polymer at higher salt concentrations.
Our story, which was recently published in JACS was presented at Spring-Meeting of DPG in Dresden 2017 – pdf with presentation.
Why are some salts more active in protein precipitation than others? Why do we find always the same salt series in a plethora of effects. In our recent Feature Article we provide the answers and summarize the knowledge on salt-specific effects, based on the combination of thermodynamic and spectroscopic methods with computational modelling and theory in the last 10 year. link
Already pure guanidinum chloride (GndCl) solution is remarkable. It contains a significant fraction of guanidinium cations in direct contact, a typically rare feature, which is counterintuitive (on electrostatic grounds) link.
Proteins are unfolded and solutes destabilized in concentrated solutions of GndCl in general. Indeed GndCl is, after urea, the second most common denaturing agent. In the recent article we present different faces of guanidinium action, stabilizing as well as destabilizing which are intimately connected with the anion in action. This work is a joint experimental (spectroscopy & thermodynamics) computational (simulations & theory) study. link