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) …
The relationship between ionization and morphology in weak polyelectrolyte systems is complex and is influenced by external conditions such as pH, ionic strength, and polymer concentration. While extensive studies have …
Machine learning force fields (MLFFs): - Generation of reference ab initio database of energy/force/stress data and/or data mining of thereof and/or combination of existing datasets via, e.g., multi-task learning (e.g., …
Application of cutting edge machine-learning based methods in support of quantum chemistry calculations for enhanced sampling and analysis of catalytic porous materials (zeolites, MOFs, silicate derivatives) - towards bottom-up design …
The main focus of this thesis is to develop coarse-grained force fields which enable quantitative prediction of the net charge of peptides and proteins at various pH. It builds on …
