Comparison of implicit solvent models and force fields in molecular dynamics simulations of the PB1 domain

► MD simulations of a small protein using the EEF1.1 implicit solvent model are performed. ► With the CHARMM19 force field the protein shows a significant conformational reorientation. ► This is not observed in EEF1.1 with the CHARMM22 force field or GBSW simulations. ► Differences in fluctuations and correlated motions are also apparent.