Several tools such as PyContact, RIP-MD 2 and gRINN 3 can be readily applied to MD simulations of biomolecules to identify and score the strength of non-covalent interactions between residues on a per frame basis. In cases where a specific residue or a small subset of residues are known to be of interest, directly studying those residues interactions is likely to be sufficient. However, in the case of identifying unknown structurally important residues/interactions including those that are distal/allosteric, and/or ranking their relative importance/contribution, some form of computational processing is likely required in order to sift through the potentially thousands of non-covalent interactions within any given protein.