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. 2014 Oct 2;10(10):e1004611. doi: 10.1371/journal.pgen.1004611

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© 2014 McGee et al

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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An idealized dummy residue was employed as the reference to evaluate the intrinsic contribution of a target residue (for instance Arg) to the binding strength of the two interacting proteins. The intrinsic binding contribution (IBC) of this Arg residue is defined as . To evaluate the IBC, two alchemical calculations are performed respectively to calculate and .

Inline graphic — An idealized dummy residue was employed as the reference to evaluate the intrinsic contribution of a target residue (for instance Arg) to the binding strength of the two interacting proteins. The intrinsic binding contribution (IBC) of this Arg residue is defined as . To evaluate the IBC, two alchemical calculations are performed respectively to calculate and .