Prediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins
Sign Up to like & getrecommendations! Published in 2018 at "Protein Science"
DOI: 10.1002/pro.3292
Abstract: Using fine‐tuned hydrogen bonding criteria, a library of coiled peptide fragments has been generated from a large set of high‐resolution protein X‐ray structures. This library is shown to be an improved representation of ϕ/ψ torsion… read more here.
Keywords: nearest neighbor; coupling constants; disordered proteins; torsion angles ... See more keywords
NMR spectral analysis of second-order 19F-19F, 19F-1H and 13C-19F coupling constants in pentafluorobenzene and tetrafluoro-4-(morpholino)pyridine using ANATOLIA
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2019.04.018
Abstract: Abstract A new and simple to use line-shape analysis method ANATOLIA (ANAlysis of TOtal LIneshApe) optimised all and 19F-19F and 19F-1H coupling constants in pentafluorobenzene (AA’BB’C’H) within 10 s. This free and open-source NMR analysis method,… read more here.
Keywords: 19f coupling; coupling constants; 19f 19f; analysis ... See more keywords
Highly resolved HSQC experiments for the fast and accurate measurement of homonuclear and heteronuclear coupling constants.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2017.07.004
Abstract: A number of J-upscaled NMR experiments are currently available to measure coupling constants along the indirect F1 dimension of a 2D spectrum. A major drawback is the limited F1 digital resolution that requires long acquisition… read more here.
Keywords: resolved hsqc; highly resolved; heteronuclear coupling; experiments fast ... See more keywords
MA'AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01166
Abstract: A hybrid experimental-computational method to determine conformational equilibria of molecules in solution has been developed based on the use of redundant nuclear magnetic resonance (NMR) spin-spin coupling constants (spin-couplings; J-couplings), density functional theory (DFT) calculations,… read more here.
Keywords: magnetic resonance; spin coupling; nuclear magnetic; coupling constants ... See more keywords
NMR Coupling Constants Based on the Bethe-Salpeter Equation in the GW Approximation.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00999
Abstract: We present the first steps to extend the Green's function GW method and the Bethe-Salpeter equation (BSE) to molecular response properties such as nuclear magnetic resonance (NMR) indirect spin-spin coupling constants. We discuss both a… read more here.
Keywords: coupling constants; bethe salpeter; approximation; salpeter equation ... See more keywords
Gauging the importance of structural parameters for hyperfine coupling constants in organic radicals
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d3ra02476h
Abstract: The identification of fundamental relationships between atomic configuration and electronic structure typically requires experimental empiricism or systematic theoretical studies. Here, we provide an alternative statistical approach to gauge the importance of structure parameters, i.e., bond… read more here.
Keywords: structure; coupling constants; organic radicals; importance ... See more keywords
One-to-one correspondence between thermal structure factors and coupling constants of general bilinear Hamiltonians.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.105.l062101
Abstract: A theorem that establishes a one-to-one relation between zero-temperature static spin-spin correlators and coupling constants for a general class of quantum spin Hamiltonians bilinear in the spin operators has been recently established by Quintanilla, using… read more here.
Keywords: structure factors; coupling constants; theorem; spin ... See more keywords
New pecJ-n (n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin–Spin Coupling Constants Involving 31P and 29Si: The Advanced PEC Method
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196145
Abstract: In this paper, we presented new J-oriented basis sets, pecJ-n (n = 1, 2), for phosphorus and silicon, purposed for the high-quality correlated calculations of the NMR spin–spin coupling constants involving these nuclei. The pecJ-n… read more here.
Keywords: spin coupling; basis sets; coupling constants; basis ... See more keywords
Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Physical Society of Japan"
DOI: 10.7566/jpsj.88.114706
Abstract: For large-scale computation of the exchange coupling constants $J_{ij}$, we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integrations by adopting the finite pole approximation of the Fermi function proposed by… read more here.
Keywords: exchange; coupling constants; efficient algorithm; algorithm based ... See more keywords