ABSTRACT
Although the idea of “re ning” coarse-grained (CG) models of proteins into atomically detailed structures is over 30 years old [1], only recently have mixed-resolution algorithms been developed which can perform the task rigorously-i.e., which in principle can lead to equilibrium ensembles of proteins distributed according to the Boltzmann factor of an atomistic force eld [2, 3]. Here we will review the basic ideas underlying such mixed-resolution sampling of atomistic force elds, by presenting a series of algorithms including “Resolution Exchange” (ResEx). In addition to the underlying statistical principles, we will also discuss the limitations and potential of various algorithmic variants. The chapter will focus on our own group’s work, but mixed-resolution ideas from other groups are certainly of interest (e.g., [4-9]).
