Insights on the supramolecular polymorphism of poly(γ-benzyl-L-glutamate) rod-like peptides from atomistic molecular dynamics simulations

Abstract This work reports an all-atom molecular dynamics study of the first stages aggregation poly( $$\gamma$$ γ -benzyl-L-glutamate)—PBLG—polymers end-capped with C 60 . PBLG self-assembles in water and shows polymorphism when specific changes structure are made. Three variants compared, which differ for location moiety: N-terminus, C-terminus, or both. The aim computational experiments was to rationalize key properties that relevant supramolecular polymorphism. Single-peptide simulations tetrahydrofuran allowed quantify strength self-assembly driving force terms overall order parameter phenyl rings “coating” peptides. Two-peptide singly capped peptides showed two kinds aggregates can be formed: one “slow” thermodynamically more stable, “fast” kinetically favoured. These first-stage interpreted as seeds leading different self-assemblies. Graphical abstract