Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Left: Average gaps between DEXP and IEXP for the solvated-phase MM-to-QM free energy calculations. Right: End-state distribution overlaps in the aqueous phase. The circles are individual data points. The solid line traces the mean, and the vertical bar is the standard deviation.
