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Updated: Sep 15, 2025

Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
Published on: September 23, 2021
PeriRxn, a Tool for Assessing Pericyclicity through Nucleus-Independent Chemical Shifts and Normalized Multicenter
William DeSnoo1, Dean J Tantillo1
1Department of Chemistry, University of California-Davis, Davis, California 95616, United States.
Abstract:
Analyses of nucleus-independent chemical shifts (NICS) and normalized multicentered bond orders (nMCBO) along reaction coordinates were used to quantify the degree of cyclic delocalization occurring during various reactions as a criterion for determining whether reactions are pericyclic. The magnitude of the z-sampled average NICS, , and nMCBO near the transition structure were found to be good indicators of pericyclicity, but the topology of along the intrinsic reaction coordinate proved to be more informative.
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