The next seminar “Modelling of materials – theory, model reduction and efficient numerical methods” will take place on Wednesday from 9:00 in lecture room K3. The talk will be given by a junior member of UNCE Jiří Zeman. Please see the details below.
Speaker: Jiří Zeman
Title: Machine Learning Effective Models of Interfacial Interactions
Abstract: Cell membranes tend to interact with electrolyte that surrounds them and electrostatic effects due to the presence of ions are crucial to maintain important functions in living organisms, such as communication between tissues or signal propagation in the human brain. Certain ions have a stabilizing effect on macromolecules and are therefore called cosmotropic (order-creating), whereas others, called chaotropic, disrupt hydrogen bonds, which may lead to protein denaturation. Proper description of these properties is valuable from the application perspective even for more simple systems, such as an oil-water interface that we have studied recently. First, an overview of the topic will be given in this talk to make the subject accessible to a possibly wider audience. Second, the sketch of an ML-inspired modelling approach to ion adsorption will be discussed. Based on preliminary investigations with Christoph Allolio.