title: Ab initio NMR 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 (1)H, (13)C, (15)N, (17)O and (33)S were 0.340, 0.649, 3.052, 6.928 and 0.122 ppm respectively, while with the inclusion of nonbonded interactions the RMSEs for (1)H, (13)C, (15)N, (17)O and (33)S were 0.038, 0.253, 0.681, 3.480 and 0.052 ppm respectively.
authors.affiliation: Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543. chmbrpa@nus.edu.sg
authors.forename: Hwee-Jia
authors.initials: HJ
authors.lastname: Tan
authors.forename: Ryan P A
authors.initials: RP
authors.lastname: Bettens
mesh_terms: D001583:Benzoxazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D011789:Quantum Theory; D013997:Time Factors
chemical_list: C433838:2-(2'-hydroxyphenyl)benzoxazole; D001583:Benzoxazoles