HIGHLIGHTS
SUMMARY
Non-covalent interactions modulate the structure, dynamics, and ultimately function of biomolecules. Several tools such as PyContact RIP-MD,2 and gRINN3 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. H372 is identified as such due to its interactions with five residues on the neighboring β2-β3 loop, suggesting a more substantial role in allosteric signaling for this residue compared to the other binding_site residues, as discussed in detail in, e_g, Ref 89. The authors will . . .
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