Ab initioNMR chemical-shift calculations based on the combined fragmentation method

Abstract

NMR chemical shift is a molecular property that can be computed from first principles. In this work we show that by utilizing our combined fragmentation method (CFM), one is able to accurately compute this property for small proteins. Without nonbonded interactions, the root mean square errors (RMSEs) compared to the full calculations for ¹H, ¹³C, ¹⁵N, ¹⁷O and ³³S were 0.340, 0.649, 3.052, 6.928 and 0.122 ppm respectively, while with the inclusion of nonbonded interactions the RMSEs for ¹H, ¹³C, ¹⁵N, ¹⁷O and ³³S were 0.038, 0.253, 0.681, 3.480 and 0.052 ppm respectively.