Advances in computational and data-driven methodologies for accelerating antimicrobial peptide design and discovery

Abstract

Molecular simulations of antimicrobial peptides (AMPs) have advanced significantly in recent years, driven by improvements in theoretical models, simulation techniques, and computational resources. While early efforts were limited by small system sizes and short timescales, modern approaches enable simulations of large biomolecular assemblies over microsecond durations. Atomistic molecular dynamics (MD) simulations provide detailed insights into peptide-membrane interactions, including adsorption, insertion, and pore formation, while coarse-grained (CG) models facilitate exploration of larger systems and longer timescales, capturing collective behaviors such as peptide aggregation and membra..