Understanding the charge regulation in ampholytes, using simulations and experiments
by M.Sc., Raju Lunkad
Weak ampholytes are ubiquitous in nature and commonly found in artificial pH-responsive systems. However, our limited understanding of their charge regulation and the lack of predictive capabilities hinder the bottom-up design of such systems. In this talk I will present my PhD work, mainly focused on computer simulations of charge regulation in weak ampholytes, such as peptides and polyzwitterions. We developed a simulation model that quantitatively predicts the acid-base behaviour of real ampholytes when compared with experiments. In addition to that, we used this model to predict adsorption of short peptides to star-like polyelectrolytes at various pH values.
Ultimately, such models could be used to understand the complex coupling between the ionisation and conformation in flexible polyampholytes, including synthetic polymers, biomimetic materials and biological molecules, such as intrinsically disordered proteins, whose function can be regulated by changes in the pH.
Organizers: Prof. Tomáš Obšil, Prof. Jiří Čejka, Dr. Jan Přech
