Home

#Welcome to the mrmc wiki!

MRMC - Mixed Resolution Monte Carlo is a flexible protocol for mixed coarse-grained (CG)/all-atom (AA) simulation of proteins and ligands.

The overarching strategy has been to employ an ensemble mixed-resolution modelling scheme, in which computational effort is focused on the binding site - modeled in atomistic detail - while the flexibility in the remainder of the protein is represented in a simplified way.

-The potential takes the following form:

-U = U_CG + U_AA + U_CG/AA + U_SEDDD