Physchem.cz

Electrostatic interactions are one of the main driving forces of both, complexation of synthetic polyelectrolytes, and formation of biomolecular condensates. The net charge of these molecules is determined by the pH, therefore it is one of the key factors setting the conditions for condensation. Furthermore, a change in the pH can affect the charge on complex solutes, thereby affecting their partitioning between the condensate and the supernatant solution.[1,2] This project builds on our previous modeling of polyelectrolyte-based coacervates [3], using the grand-reaction method previously developed by our group.[4] The main goal of this thesis is to predict the phase stability and update of solutes in condensates formed by synthetic polyelectrolytes, peptides or proteins. The main tasks of the PhD candidate will include running coarse-grained simulations using Espresso or LAMMPS and all-atom simulations using Gromacs or LAMPPS.Potential candidates are encouraged tocontact peter.kosovan@natur.cuni.cz for additional information.

References:

[1] van Lente, J. J.; Claessens, M. M. A. E.; Lindhoud, S. Charge-Based Separation of Proteins Using Polyelectrolyte Complexes as Models for Membraneless Organelles.Biomacromolecules2019,20(10), 3696–3703.https://doi.org/10.1021/acs.biomac.9b00701.
[2] Staňo, R.; Van Lente, J. J.; Lindhoud, S.; Košovan, P. Sequestration of Small Ions and Weak Acids and Bases by a Polyelectrolyte Complex Studied by Simulation and Experiment.Macromolecules2024,57(3), 1383–1398.https://doi.org/10.1021/acs.macromol.3c01209.
[3] Landsgesell, J.; Hebbeker, P.; Rud, O.; Lunkad, R.; Košovan, P.; Holm, C. Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning. Macromolecules 2020, 53, 3007–3020