Assessing the One-Bond C?-H Spin-Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches.
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ABSTRACT:
SUBMITTER: Arroyuelo A
PROVIDER: S-EPMC7082799 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
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Assessing the One-Bond C<sub>α</sub>-H Spin-Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches.
Arroyuelo Agustina A Martin Osvaldo A OA Scheraga Harold A HA Vila Jorge A JA
The journal of physical chemistry. B 20200123 5
In the present work, we explore three different approaches for the computation of the one-bond spin-spin coupling constants (SSCC) <sup>1</sup><i>J</i><sub>CαH</sub> in proteins: density functional theory (DFT) calculations, a Karplus-like equation, and Gaussian process regression. The main motivation of this work is to select the best method for fast and accurate computation of the <sup>1</sup><i>J</i><sub>CαH</sub> SSCC, for its use in everyday applications in protein structure validation, ref ...[more]
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