Experiments in light in MD simulations and theory (seminar N403049)

In 2017, we will follow topics of bachelor thesis of the participating students.

  • Modeling of chromatography via MD simulation
  • Efficient sampling of rare events
  • Generic modeling of a salting out effect
  • Basics of the Lattice Boltzmann method

PS: In 2016 we investigated concepts of Kirkwood-Buff theory, and in 2015, we were dealing with special techniques of free energy calculation.

14 junior researcher positions at UCT

University of Chemistry and Technology, Prague, offers 14 2-year fellowships within EU program MOBILITY (MSCA-IF concept). The salary is very decent, 3 000 Euro/month brutto ~ 2.200 Euro netto.

The application deadline is November 27. And the positions start at April, May, June 2018.
For more details and application, please, visit: https://www.vscht.cz/research/chemjets

In a nutshell, we are looking for 14 postdoc and/or junior researchers with high degree of independence (the fellowship contain also ~15 000 Euro for consumables). The researcher  will be supported by the mentor of his/her choice.

Broad spectrum of chemistry/physics/engineering in application/experiment/theory is covered by our experienced mentors.

Heyda Jan  Soft Matter Chemistry – I would like to attract to Prague experimentalist with experience in spectroscopy of soft matter (neutron, Xray, NMR, IR, …) who will be able to take advantage of newly opened Czech (CEITEC, ELI) or EU facilities (Grenoble, etc.). I can offer my support from the computer simulations, theory and thermodynamic experiments (DSC, ITC, phase-equilibria). 

Other mentors:
Pumera Martin
Inorganic Chemistry
Lhoták Pavel  Organic Chemistry
Švorčík Václav  Chemistry & Technology of Materials
Svozil Daniel  Chemoinformatics – Computational Drug Design
Bouzek Karel Chemistry & Chemical Technology
Novák Pavel  Chemistry & Technology of Materials
Jeníček Pavel  Environmental Chemistry
Hajšlová Jana Food Chemistry & Analysis
Ruml Tomáš  Biochemistry
Patáková Petra & Moucha Tomáš & Ondřej Vopička  Biotechnology & Chemical Engineering & Physical Chemistry
Štěpánek František  Chemical Engineering – Particle Technology
Slavíček Petr Physical Chemistry
Kosek Juraj Chemical Engineering

Welcome new students: Anezka, Denis and Emil

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.


1 Megahour for phase-separations

model-FES1 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.

Guanidinium salts in the spotlight

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.Addition-of-salt-and-LCST-2

Our story, which was recently published in JACS was presented at Spring-Meeting of DPG in Dresden 2017 – pdf with presentation.


Colorful effects of guanidinium salts on biomolecules make it to JACS

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.gndx_toc_jacs

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