Multidrug-resistant (MDR) pathogens threaten global health by eroding antibiotic efficacy. We previously isolated 21 new peptaibols from Trichoderma sp. BHM19-1, which are nonribosomal peptides enriched in Aib (α,α-dialkylated), promoting 3₁₀/α-helical conformations that facilitate membrane insertion. To assess their potential against methicillin-resistant Staphylococcus aureus (MRSA), we evaluated antibacterial activity and implemented a molecular dynamics (MD) virtual screening workflow. Using the most active 18-residue peptaibol as a representative, unbiased MD showed interfacial adsorption and sustained surface-aligned binding with shallow insertion; complete bilayer translocation lay beyond accessible timescales. Even so, this MD-based workflow provides a practical path to prioritize membrane-active natural products for follow-up experiments.