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- W3012080669 abstract "Abstract The rotating-frame spin relaxation rate constant, R1ρ, is a powerful probe of macromolecular chemical and conformational dynamics in relaxation dispersion, CEST, and DEST NMR experiments. The R1ρ relaxation rate constant is given by the absolute value of the largest (least negative) eigenvalue of the Bloch-McConnell evolution matrix; however, estimation of this eigenvalue require inversion of 3 N × 3 N dimensional matrices, in which N is the number of interconverting sites or states for a given nuclear spin in a molecule. The Schur complement is used to reduce the problem of calculating the characteristic polynomial of a 3 N × 3 N matrix to that of calculating the characteristic polynomial of a 3 × 3 matrix. The resulting expressions for N-site chemical exchange are more numerically tractable, because the largest matrix inversion also is of dimension 3 × 3. In addition, the simplifications offered by the Schurr complement conveniently illustrate the effects of fast or slow kinetic steps within an N-site kinetic topology." @default.
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- W3012080669 date "2020-04-01" @default.
- W3012080669 modified "2023-09-24" @default.
- W3012080669 title "Compact expressions for R1 relaxation for N-site chemical exchange using Schur decomposition" @default.
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- W3012080669 doi "https://doi.org/10.1016/j.jmr.2020.106705" @default.
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