English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Accurate treatment of amide resonance is important in electronic structurecalculation of protein, for Resonance-Assisted Hydrogen Bonding in the hydrogenbonded chains of backbone amides of protein secondary structures such as betasheets and alpha helices is determined by amide resonance. Variation in amideresonance is the means by which the hydrogen bonding in these chains iscooperative.  Amide carbonyl orbitals are revealed by Natural Bond Orbital, NBO, analysisto substantially maintain sigma/pi separation in the presence of torsionalhyperconjugative interactions with wavefunction methods but not withestablished Density Functional Theory, DFT, methods. This DFT error is mostpronounced with small basis sets such as are used with DFT for proteins toreduce the basis function count. This error disturbs calculation of a range ofamide donor-acceptor and steric interactions.  This finding has important implications for the selection of electronicstructure methods and basis sets for protein calculations. For example, greatcaution is needed in interpreting the results of applying established DFTmethods to proteins containing any beta sheets. We recommend that every proteinDFT calculation be accompanied by NBO assessment of maintenance of amidecarbonyl sigma/pi separation and absence of carbonyl bond bending. Further, wepropose that these metrics be standard benchmarks of electronic structuremethods and basis sets.

Established DFT methods calculation of conjugation disturbed in the presence of torsional hyperconjugation