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Felipe Aparicio, Nelly González-Rivas, Joel Ireta, Arturo Rojo, Laura I. Escobar, Andrés Cedillo and Marcelo Galván Soft–Soft interactions in the protein–protein recognition process: The K+ channel-charybdotoxin case International Journal of Quantum Chemistry 112

Version of Record online: 16 JUL 2012 | DOI: 10.1002/qua.24278

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Molecular recognition between peptide blockers and ionic channels is viewed as an interaction in which short-range charge transfer plays a significant role in addition to the most common electrostatic interactions, hydrogen bond formation, and hydrophobicity. Such analysis gives rise to a correlation between global chemicals softness and the dissociation constants for the recognition process. It is worth mentioning that the displayed results establish a link between electronic structure properties and site directed mutagenesis data.

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