Program for prediction dihedral angle from vicinal coupling constant with 3-sphere approach
Emerich Bartha, Carmen‐Irena Mitan, Constantin Drăghici, Miron Teodor Căproiu, Petru Filip, Laszlo Tarko, Robert M. Moriarty
Abstract
3-Sphere approach is applied on prediction dihedral angle θHnHn+1[deg] only from vicinal coupling constant 3JHnHn+1[Hz] with Java script, in comparation with angles calculated from the differences between two atoms of carbon chemical shift (ΔδCnCn+1[ppm]) and Karplus equations. The trigonometric equations 1, 2 ensuring the right sign along the D-, L series rule.
Topics & Concepts
VicinalDihedral angleCoupling constantSign (mathematics)TrigonometryConstant (computer programming)Trigonometric seriesSeries (stratigraphy)Hyperfine couplingTrigonometric functionsMathematical analysisChemistryMathematicsGeometryPhysicsNuclear magnetic resonanceComputer scienceQuantum mechanicsMoleculeGeologyProgramming languageHydrogen bondElectron paramagnetic resonancePaleontologySolid-state spectroscopy and crystallographyAtomic and Subatomic Physics ResearchAdvanced NMR Techniques and Applications