Presenter 1: Tanglaw Roman (Research Fellow, Bernhardt group, AIBN)

Title: Understanding electrochemical interfaces: some case studies

Abstract: We live in a new, exciting age of electrochemistry – never before has this branch of Science found itself at the core of rapidly developing technology for energy conversion and storage. Accurately modelling electrochemical interfaces is necessary for a deeper understanding of chemical reactions in batteries and fuel cells which in turn can inform us of paths for innovation needed for increased operational efficiency of these devices. In this talk we present some studies that on structures and processes at metal electrodes. The surfaces of metal electrodes where electrochemical reactions take place are often not pristine; yet a considerable amount of computational work being done worldwide assumes this. Using first principles electronic structure calculations, we examine cases where the metals are deliberately covered with halogens and hydrogen to gain insight on more realistic modelling conditions.


Presenter 2: Glen Van Den Bergen (PhD student, Mark group, SCMB)

Title: Understanding how antimicrobial peptides interact with cell membranes

Abstract: Antimicrobial peptides (AMPs) are a first line of defence against many pathogens in a diverse range of organisms, including humans. The majority of known antimicrobial peptides act by disrupting the plasma membrane. Many models of membrane disruption have been proposed, including barrel-stave pores, toroidal pores, disordered toroidal pores, carpet-like, and micelle formation. The variety of mechanisms makes predicting whether a given peptide sequence will be antimicrobial highly challenging. Using the assumption that membrane disrupting peptides optimise the amphipathic arrangement of amino acids I have examined the ability of evolutionary algorithms to predict the structure of a wide range of AMPs. The precise details of how dermadistinctin K and crotalicidin disrupt lipid membranes are also investigated with molecular dynamics simulations. How these results might be used to predict the activity and mechanism of action will be discussed.


AIBN Seminar Room