An online seminar on model peptide simulations will be organized by the European Center of Excellence for Computational Biomolecular Research, BioExcel, on 12 May 2026.
Short peptides serve as important models for more complex systems. Their study has provided insights into fundamental folding processes, such as alpha-helix nucleation and hairpin formation, as well as the microscopic origins of internal friction. Additionally, short peptides are valuable benchmarks for calibrating modern force fields and have been widely used in recent optimization efforts.
The webinar will focus on phase separation. Using peptide models, it will be hypothesized that phase separation is an emergent property determined by composition, even in the absence of a polypeptide chain. Multivalency and patterning effects will be tested. Atomistic molecular dynamics (MD) simulations of saturated solutions of individual amino acids and their mixtures, in stoichiometries comparable to those of phase-separating low complexity domains, will be utilized.
