Physchem.cz

Dialysis, ultra- and dia-filtration is used in the industry to purify the protein solutions. As a consequence of the Donnan equilibrium and electrostatic interactions, pH in the protein solution (retentate) is different from the buffer in the permeate. In some cases, these interactions may cause undesired precipitation and consequent loss of a valuable sample. Because experimental optimization of process conditions is expensive and time-consuming, predicting these interactions from theoretical models is highly desired.
The core of the project consists of using a simulation model to predict these pH differences, beyond the current standards used by the industry. It builds on the previous work of the group by employing the grand-reaction method for simulating acid-base equilibria in two-phase systems.[1] The tasks of the PhD candidate include performing simulations of protein solutions under various conditions and extending the previously introduced proof-of-concept model [2] to enable realistic representation of real proteins.
Potential candidates are encouraged to contactpeter.kosovan@natur.cuni.czfor additional information.

References:

[1] 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
[2] Pineda S, Blanco P, Staňo R, Košovan P. Patchy charge distribution affects the pH in protein solutions during dialysis. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-2fzdp