Self-assembly of Phenylalanine Oligopeptides: Development, Transferability and Performance of Bottom-up Coarse-grained Potentials

This study extends a previously reported bottom-up coarse-grained force field targeting the phenylalanine tripeptide. Two new peptide chain lengths are investigated, and only the new degrees of freedom are parameterized, leaving the original force field intact. The transferability and performance of the new force field are analyzed by comparing results from simulations of a single peptide and multiple peptides self-assembling in aqueous solution, with corresponding results obtained using different versions of the Martini force field. The predictions from the new force field are benchmarked against available experimental results.