Congratulations to Jakub to 3 Spring publications

We researched the NIPAM/water solution by means of molecular dynamics, osmometry, densimetry and ITC-calorimetry. Employing Kirkwood-Buff inversion, we gathered improved force-field and provided consistent micro- and macroscopic insight. link

Within the collaboration with Darmstadt simulation group (prof. Nico van der Vegt) we have investigated the generic stabilizing effect of TMAO on pentaalanine and other uncharged peptides. TMAO effect at both ambient and deep-ocean conditions was studied and peptide-length and chain-termination challenges were resolved. link

Finally, we were happy to experimentally support our Santa Barbara and Darmstadt colleagues, in their review article on thermodynamic effect of TMAO and urea mixtures with implications on protein denaturation/protection. Complete Kirkwood-Buff description is available over very broad range of concentrations. link

GACR project (2020-2022) granted

Thanks to GACR funding, we can for next 3 years focus on project (20-24155S):

Insight in preferential interactions, bridging, and cononsolvency on PNIPAM by experimental and computational thermodynamics

We are looking for enthusiastic students (Bc/MSc/PhD). We are always happy to present the broader frame, discuss more details of this project, and possible topics for theses.

 

Generic ingredients in Hofmeister series

In our recent contribution with Berlin & Freiburg colleagues, we provide a generic evidence on sufficient interaction ingredients between biomolecules and salts (effective B2-interaction and mean field electrostatics) to manifest in the direct, or reverse Hofmeister series. More details can be found in the manuscript.

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Chudoba R.; Heyda J.; Dzubiella J. Tuning the collapse transition of weakly charged polymers by ion-specific screening and adsorption. Soft Matter, 2018, 14, 9631-9642

Arginine ‘Magic’ Established in Accounts

We knew that guanidinium cation is an unique species, which desire our attention. Its ability to form cation-cation pairs is manifested in aqueous solutions of guanidinium salts as well as between arginine sidechains in proteins. Gdm-stackingSuch arginine magic was pointed out to lead to an unexpected attraction between polyarginine chains with consequences to the action of arginine-rich cell penetrating peptides.

For more, check our recent review in Accounts of Chemical Research.
doi: 10.1021/acs.accounts.8b00098

600k hours for collapse kinetics of PNIPAM

615 000 CPU hours were granted in 12th IT4I call for our project entitled: “Collapse kinetics of themoresponsive polymer chain and hydration dynamics”. Denis and Vladimir will be investigating how does the PNIPAM chain collapse, and how does the properties of interfacial water changes near the critical temperature.

More details about projects supported in this IT4I call in Ostrava – link.

Bottom-up and Top-down Coarse-Grained model for poly-ethylene-oxide polymers

We have developed a temperature T-dependent coarse-grained Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution, which may be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range.

Our approach combined bottom-up approach, i.e., large scale atomistic MD simulations, and top-down closure, when explicitly targeting macroscopic experimental properties, such as scaling of polymer chain length and osmotic pressure equation of state.

Happy reading and employing!!! link