On the crystallographic accuracy of structure prediction by implicit water models: Tests for cyclic peptides

► Influence of implicit water models on structure prediction of peptides is tested. ► It is shown that those implicit water models improved agreement with experiment. ► Accurate crystallographic data allowed conclusive prediction-experiment comparison. ► RMSD from experiment improved by 13% compared with computations neglecting water. ► GBSA is shown to be consistently the best implicit water model.