Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.

ABSTRACT: NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis, such methods are still in their infancy in the field of nucleic acids, especially when non-canonical structures and nucleic acid complexes are considered. Here, we present an ab initio approach for predicting proton chemical shifts of arbitrary nucleic acid structures based on state-of-the-art fragment-based quantum chemical calculations. We tested our prediction method on a diverse set of nucleic acid structures including double-stranded DNA, hairpins, DNA/protein complexes and chemically-modified DNA. Overall, our quantum chemical calculations yield highly/very accurate p

SUBMITTER: Victora A 

PROVIDER: S-EPMC4267612 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature