Molecular simulations could transform drug discovery, boosting treatment for millions.
The researchers studied how different cutoff schemes in molecular simulations of proteins can affect the results. They looked at 52 proteins and found that using a twin-range or single-range cutoff scheme didn't make a big difference. However, using a cutoff based on charge groups or atomic positions did show significant differences. Group-based cutoffs had more noise in energy, while atomistic cutoffs caused artificial structure in the solvent. By carefully controlling temperature or using a mix of atomistic and group-based cutoffs, the effects of cutoff noise can be reduced without messing up the solvent structure.