Self-consistent Karplus parametrization of 3J couplings depending on the polypeptide side-chain torsion chi1.

Keywords

Chemistry, Dihedral angle, Coupling constant, Piecewise, Torsion (gastropod)

References

• NATIONAL UNIVERSITY OF IRELAND1924
• Torsion angles in the cystine bridge of oxytocin in aqueous solution. Measurements of circumjacent vicinal couplings between proton, carbon-13, and nitrogen-15Alan J. Fischman, David Live, Herman R. Wyssbrod — 1980

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• MSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships侃三 平野, 三雄 近藤 — 2018
• Theoretical calculations of carbon-hydrogen spin-spin coupling constants.Ellen Townsend — 2018
• Complementarity and congruence between exact NOEs and traditional NMR probes for spatial decoding of protein dynamics.Beat Vögeli, Simon Olsson, Roland Riek — 2015
• Compiled data set of exact NOE distance limits, residual dipolar couplings and scalar couplings for the protein GB3Beat Vögeli, Simon Olsson, Roland Riek — 2015
• Dynamics and thermodynamics of protein-ligand interactionsRichard W. Malham — 2012
• Molecular simulation of proteins: how to account for conformational variability when calculating relative free energies and 3J-couplings?Denise Steiner — 2012
• Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel ProteinRaiker Witter, Margit Möllhoff, Frank-Thomas Koch — 2015
• Multiple-state ensemble structure determination from eNOE spectroscopyBeat Vögeli, Peter Güntert, Roland Riek — 2013
• Biomolecular structure refinement based on adaptive restraints using local-elevation simulationMarkus Christen, Bettina G. Keller, Wilfred F. van Gunsteren — 2007
• Assessing and refining molecular dynamics simulations of proteins with nuclear magnetic resonance dataJane R. Allison — 2012
• Exact NMR simulation of protein-size spin systems using tensor train formalismDmitry Savostyanov, Sergey Dolgov, Jörn M. Werner — 2014
• A versatile component-coupling model to account for substituent effects: application to polypeptide phi and chi(1) torsion related (3)J data.Jürgen M. Schmidt — 2007
• Side chain: backbone projections in aromatic and ASX residues from NMR cross-correlated relaxationBeat Vögeli, Roland Riek — 2010
• Theoretical Karplus relationships for vicinal coupling constants around χ1 in ValineReynier Suardíaz, Carlos Pérez, José M. Garcı́a de la Vega — 2007
• Lanthanide(III) complexes with two hexapeptides incorporating unnatural chelating amino acids: secondary structure and stability.Federico Cisnetti, Christelle Gateau, Colette Lebrun — 2009
• Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.Reynier Suardíaz, Rachel Crespo‐Otero, Carolina D. Pérez — 2011
• Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship.Rubén H. Contreras, Reynier Suardíaz, Carolina D. Pérez — 2008
• Quick re-introduction of selective scalar interactions in a pure-shift NMR spectrum.N. Lokesh, Sachin R. Chaudhari, N. Suryaprakash — 2014
• Population distribution of flexible molecules from maximum entropy analysis using different priors as background information: application to the Φ, Ψ-conformational space of the α-(1-->2)-linked mannose disaccharide present in N- and O-linked glycoproteins.Elin Säwén, Tariq Massad, Clas Landersjö — 2010

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