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Despite a large body of work, the exact molecular details underlyingion-selectivity and transport in the potassium channel have not been fully laidto rest. One major reason has been the lack of experimental methods that canprobe these mechanisms dynamically on their biologically relevant time scales.Recently it was suggested that quantum coherence and its interplay with thermalvibration might be involved in mediating ion-selectivity and transport. In thiswork we present an experimental strategy for using time resolved infraredspectroscopy to investigate these effects. We show the feasibility bydemonstrating the IR absorption and Raman spectroscopic signatures of potassiumbinding model molecules that mimic the transient interactions of potassium withbinding sites of the selectivity filter during ion conduction. In addition toguide our experiments on the real system we have performed moleculardynamic-based simulations of the FTIR and 2DIR spectra of the entire KcsAcomplex, which is the largest complex for which such modeling has beenperformed. We found that by combing isotope labeling with 2D IR spectroscopy,the signatures of potassium interaction with individual binding sites would beexperimentally observable and identified specific labeling combinations thatwould maximize our expected experimental signatures.

Vibrational excitons in ionophores: Experimental probes for quantum coherence-assisted ion transport and selectivity in ion channels