Taking place from 20 to 23 October 2024 in Brno, Czech Republic, the 2^nd BioExcel Conference on Advances in Biomolecular Simulations brought together the biomolecular research community to explore the latest trends, updates and challenges in the fields of integrative modelling, free energy and drug design, workflows, automation and data integration.

The event encompassed topics including Molecular Dynamics, Free Energy Calculations, Integrative Modelling, Force Field Development, Coarse-Graining, QM/MM, AI, Applications of Biomolecular Simulation Methods, and more. It gathered a wide range of stakeholders, including academics and researchers ranging from chemists, chemical engineers, and biologists to computer and information scientists.

The RELIANCE project was represented by our partners from the University of Patras (UPAT) who did an oral and poster presentation at the conference. Georgios Leonis shared the current research outcomes of RELIANCE regarding the computational modeling of specific bio- and nanostructures as promising antimicrobial agents. He outlined the modes of interaction between biologically relevant structures (i.e., essential oils, copper-based nanoparticles) and proteins that directly modulate antimicrobial actions. Furthermore, he explained how these results paved the way for significant advances in the rational design of novel compounds with optimal antimicrobial activity and elucidated the correlation between the molecular mechanism of action and physiological responses to pathogens.

During the poster session, Katerina Karadima also presented an overview of the team’s work developed within RELIANCE activities. She delved into the structural dynamics of keratin-derived antimicrobial peptides (KAMPs) in both dilute and semi-dilute solutions, highlighting recent findings on their interactions with model Gram-positive and Gram-negative bacterial membranes. Additionally, she explored the stability of pre-assembled pores and the role of KAMPs integrated into the bilayer membrane.

You can find the poster developed by UPAT and the abstracts they produced in our Conference Abstracts and Posters section.