Assessing the One-Bond Cα–H Spin–Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches

In the present work, we explore three different approaches for the computation of the one-bond spin–spin coupling constants (SSCC) 1 J CαH in proteins: density functional theory (DFT) calculations, a Karplus-like equation, and Gaussian process regression. The main motivation of this work is to selec...

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Veröffentlicht in:	The journal of physical chemistry. B 2020-02, Vol.124 (5), p.735-741
Hauptverfasser:	Arroyuelo, Agustina, Martin, Osvaldo A, Scheraga, Harold A, Vila, Jorge A
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon - chemistry Chemistry Chemistry, Physical Density Functional Theory equations Hydrogen - chemistry Models, Chemical normal distribution Nuclear Magnetic Resonance, Biomolecular - methods Physical Sciences protein structure proteins Proteins - chemistry Regression Analysis Science & Technology
Online-Zugang:	Volltext
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