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- W2044655093 abstract "It is common in studying ion-selectivity in biomaterials to study only the local neighborhood of the ion. This ‘local system analysis’ for the S2 site of KcsA, its semi-synthetic analog, and Valinomycin yields correct selectivity free energy, δμex (S). However considering energetics of binding in the local system and in the entire protein lead to different conclusions regarding the physical basis of ion selectivity.We show that the selectivity free energy can be decomposed into a contribution from the local energetics, Wlocal, and a term arising from the field imposed on the ion and the binding site by the rest of the protein medium, Wmedium unlike the free energy of exchange, both contributions individually depend on the path involved in changing the identity of the ion and are thus not thermodynamic free energies. We present results for different paths of changing the ion. The locally defined free energy change is numerically close to the actual free energy difference because of cancellations of inversely related ion-medium and site-medium interactions. Our analysis presents a rigorousfoundation for the numerical success of the local system analysis and shows that its implications do not always hold for the entire protein." @default.
- W2044655093 created "2016-06-24" @default.
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- W2044655093 date "2011-02-01" @default.
- W2044655093 modified "2023-09-30" @default.
- W2044655093 title "Local Contributions to Free Energy Changes" @default.
- W2044655093 doi "https://doi.org/10.1016/j.bpj.2010.12.2332" @default.
- W2044655093 hasPublicationYear "2011" @default.
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