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.
Energy difference (ΔULH) distribution for L = CHARMM36 and H = DFTB3/3OB/MM. The solid lines are for the “forward (FW)” distribution (i.e., sampling with L), and the dashed lines are for the “backward (BW)” distribution (i.e., sampling with H). The four solution cases are (a) a fully unrestrained blocked serine, (b) a blocked serine with a frozen structure, (c) a fully unrestrained methyl diphosphate (MDP), and (d) a MDP with a frozen structure.
