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Ab initio NMR chemical-shift calculations based on the combined fragmentation method

Hwee-Jia Tan1, Ryan P A Bettens

  • 1Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543. chmbrpa@nus.edu.sg

Physical Chemistry Chemical Physics : PCCP
|April 16, 2013
PubMed
Summary

The combined fragmentation method (CFM) accurately computes NMR chemical shifts for small proteins. Including nonbonded interactions significantly improves accuracy, reducing root mean square errors for key nuclei.

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