Abstract
A quantitative theoretical approach to protein chemically induced dynamic nuclear polarization (CIDNP) is formulated in the present work, which is based on the theory of sterically specific chemical reactions in liquids. Kinetic equations for polarization of all CIDNP-active accessible amino acid residues are presented. Relations between the kinetic parameters and the total side-chain accessibility (TSA) values are established. Numerical calculations of the CIDNP kinetics are also shown to demonstrate how the time behavior of polarization depends on TSA. The present theoretical approach was applied to model time-resolved protein CIDNP data obtained for Tyr59 and His68 of ubiquitin in the native state. Comparison of theoretical predictions with the experimental data confirms the accuracy of the approach.
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