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1. ~(15)N NMR study of azo-hydrazo tautomerism in some industrially produced azo dyes NSTL国家科技图书文献中心

Antonin Lycka -  《Dyes and Pigments》 - 2024,222 - 111748,2-7～ - 共7页 - 被引量：1

摘要： constants and ~(15)N chemical shifts) were used to | ) coupling constants and ~(15)N chemical shifts were | ~(15)N NMR data (J (~(15)N, ~1H) coupling |  industrially produced azo dyes. Both ~1J (~(15)N, ~1H |  obtained at the natural abundance level of ~(15)N using
关键词： Industrially produced azo dyes |  Azo-hydrazo tautomerism |  ~(15)N NMR |  ~(15)N chemical shifts |  ~1J (~(15)N, ~1H) coupling constants
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2. Solution structure of the N-terminal extension domain of a Schistosoma japonicum asparaginyl-tRNA synthetase NSTL国家科技图书文献中心

Peck, Yoshimi |  Pickering, Darren... -  《Journal of Biomolecular Structure and Dynamics》 - 2024,42(15/16) - 7934～7944 - 共11页

摘要： to an N-terminal extension domain present in |  N-terminal extension domain of SjAsnRS. A protein |  containing the 114 N-terminal amino acids of SjAsnRS was | . Structural comparisons of the N-terminal extension domain |  region of these eukaryotic N-AsnRS proteins, but
关键词： beta-hairpin |  tRNA synthetase |  N-15 relaxation |  3D NMR |  N-terminal extension |  parasitic worm |  intrinsically disordered region (IDR) |  NMR CHEMICAL-SHIFTS |  PROTEIN BACKBONE |  TORSION ANGLES...
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3. Solid-state NMR backbone chemical shift assignments of α-synuclein amyloid fibrils at fast MAS regime NSTL国家科技图书文献中心

Toleikis, Zigmantas |  Paluch, Piotr... -  《Biomolecular NMR assignments》 - 2024,18(2) - 181～186 - 共6页

摘要： the H-1, C-13 and N-15 back-bone chemical shifts of | -angle spinning conditions. The manual chemical shift |  calculated using C-13 chemical shift differences and TALOS | The alpha-synuclein (alpha-syn) amyloid |  fibrils are involved in various neurogenerative diseases
关键词： alpha-synuclein |  Amyloid fibrils |  H-1-detected solid-state NMR |  Fast magic-angle spinning |  SECONDARY STRUCTURE |  PROTEINS
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4. 1 H, 13 C and 15 N backbone resonance assignment of Cel45A from Phanerochaete chrysosporium NSTL国家科技图书文献中心

Okmane, Laura |  Sandgren, Mats... -  《Biomolecular NMR assignments》 - 2024,18(2) - 153～157 - 共5页

摘要： C-13 and N-15 labelling. A nearly complete |  based on the assigned chemical shifts using the TALOS | -N software. The predicted secondary structure was | A glycoside hydrolase family 45 (GH45) enzyme |  from the white-rot basidiomycete fungus Phanerochaete
关键词： PcCel45A |  Cel45A |  GH45 |  Endoglucanase |  NMR
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5. Potassium Hexamethyldisilazide (KHMDS): Solvent-Dependent Solution Structures NSTL国家科技图书文献中心

Spivey, Jesse A. |  Collum, David B. -  《Journal of the American Chemical Society》 - 2024,146(26) - 17827～17837 - 共11页

摘要： hexamethyldisilazide [KHMDS] and labeled [N-15]KHMDS were examined |  computations. A combination of N-15-Si-29 couplings, Si-29 |  chemical shifts, and the method of continuous variations |  coordinating monofunctional ligands such as toluene, N,N |  concentrations and monomers at high ligand concentrations. N,N
关键词： C-H BOND |  LITHIUM DIISOPROPYLAMIDE |  ASYMMETRIC-SYNTHESIS |  HIGHLY EFFICIENT |  AGGREGATION |  COMPLEXES |  KINETICS |  LIGAND |  AMIDE |  BASE
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6. Contribution of protein conformational heterogeneity to NMR lineshapes at cryogenic temperatures NSTL国家科技图书文献中心

Xu Yi |  Keith J. Fritzsching... -  《Proceedings of the National Academy of Sciences of the United States of America.》 - 2024,121(8) - e2301053120～e2301053120 - 共6页

摘要： selective ~(15)N and ~(13)C enrichment of Ile, only the | )C’-~(15)N correlation spectrum. For this unique |  based on dispersed chemical shifts. Backbone torsion |  (DHFR) at 105 K. Motivated by the particularly broad N |  chemical shift distribution in this and other examples
关键词： solid state NMR |  DNP |  proteindynamics |  backbonetorsionangle |  cryogenic protein studies
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7. On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study NSTL国家科技图书文献中心

Wu, Haide |  Hemmingsen, Lars... -  《Magnetic Resonance in Chemistry: MRC》 - 2024,62(9) - 648～669 - 共22页 - 被引量：1

摘要： compute NMR chemical shifts. The combinations of four |  in the chemical shift of Hg by up to 15%, while |  the general formula [Hg(SR)n$$ {}_n $$]2-n$$ {}{2 | -n} $$ have been of great interest since the | (SR)n$$ {}_n $$]2-n$$ {}{2-n} $$ complexes are
关键词： chemical shifts |  DFT |  four-component relativistic |  mercury thiolates |  NMR |  ZORA |  SLATER-TYPE ORBITALS |  GENERALIZED GRADIENT APPROXIMATION |  ORDER REGULAR APPROXIMATION |  SPIN COUPLING-CONSTANTS...
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8. 1 H, 13 C and 15 N backbone and side-chain resonance assignments of the human oncogenic protein NCYM NSTL国家科技图书文献中心

Mouhand, Assia |  Nakatani, Kazuma... -  《Biomolecular NMR assignments》 - 2024,18(1) - 65～70 - 共6页

摘要： NCYM. Here we report the H-1, N-15 and C-13 nuclear |  structure prediction using Secondary Chemical Shifts and |  TALOS-N analysis demonstrates that the structure of | NCYM is a cis-antisense gene of MYCN oncogene |  and encodes an oncogenic protein that stabilizes
关键词： NCYM |  Oncogene |  NMR chemical shift assignment |  Secondary structure prediction |  CHEMICAL-SHIFTS |  MYCN |  NEUROBLASTOMA |  COMPLEX
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9. Beyond slow two-state protein conformational exchange using CEST: applications to three-state protein interconversion on the millisecond timescale NSTL国家科技图书文献中心

Tiwari, Ved Prakash |  De, Debajyoti... -  《Journal of Biomolecular NMR》 - 2024,78(1) - 39～60 - 共22页 - 被引量：1

摘要： I2. Although N-15 CPMG experiments are consistent |  state on the millisecond timescale, N-15 CEST data |  model cannot be obtained by analysis of N-15 CEST data |  relative sign of the difference in the chemical shifts of |  is becoming increasingly clear that chemical
关键词： Protein folding |  Conformational exchange |  Chemical exchange |  CEST |  CPMG |  FF domain |  Folding intermediates |  CPMG RELAXATION DISPERSION |  ON-PATHWAY INTERMEDIATE |  CHEMICAL-EXCHANGE...
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10. Streamlining NMR Chemical Shift Predictions for Intrinsically Disordered Proteins: Design of Ensembles with Dimensionality Reduction and Clustering NSTL国家科技图书文献中心

Bakker, Michael J. |  Gaffour, Amina... -  《Journal of chemical information and modeling》 - 2024,64(16) - 6542～6556 - 共15页

摘要： NMR chemical shifts (CS) in intrinsically disordered |  showed poor performance with chemical shifts compared | -driven (ProCS-15), and highlighted the need for more | -15 for all atoms, all tools showed poor agreement |  with H-N CSs, and the neural network CS predictors
关键词： MOLECULAR-DYNAMICS SIMULATIONS |  GAUSSIAN-TYPE BASIS |  ORBITAL METHODS |  FORCE-FIELD |  TYROSINE-HYDROXYLASE |  FUNCTIONAL THEORY |  BASIS-SETS |  BINDING |  PHOSPHORYLATION |  ACCURACY
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