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#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.

We have employed an ensemble mixed-resolution Monte Carlo (MRMC) scheme for docking that appears to offer a number of advantages over conventional docking :
(i) mutual induced fit - full flexibility of the ligand and receptor is maintained, even away from the binding site where alpha-carbon interactions permit “breathing” motions;
(ii) costs can be tuned based on the size of the atomistic region, as well as the number and length of MC runs;
(iii) use of standard atomistic interactions (based on the AMBER force field) ensures maximum accuracy;
(iv) ensemble of simulations readily permits use of entropy information in either ad hoc or rigorous estimates.