Ontology highlight
ABSTRACT:
SUBMITTER: Oldfield E
PROVIDER: S-EPMC1569496 | biostudies-literature | 2005 Jun
REPOSITORIES: biostudies-literature
Philosophical transactions of the Royal Society of London. Series B, Biological sciences 20050601 1458
Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding tensors, scalar couplings and hyperfine (contact) shifts, the isomer shifts and quadrupole splittings ...[more]