NMR Data‐Driven Docking of HDM2‐Inhibitor Complexes
Sign Up to like & getrecommendations! Published in 2022 at "ChemBioChem"
DOI: 10.1002/cbic.202100570
Abstract: We present an automated NMR‐guided docking workflow that can be used to generate models of protein‐ligand complexes based on data from NOE NMR experiments. The first step is to generate a number of intermolecular distance… read more here.
Keywords: hdm2; data driven; docking hdm2; hdm2 inhibitor ... See more keywords
Synthesis, characterization, coordination chemistry, and luminescence studies of copper, silver, palladium, and platinum complexes with a phosphorus/nitrogen/phosphorus ligand
Sign Up to like & getrecommendations! Published in 2019 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.10.030
Abstract: Abstract Complexes of copper, silver, platinum, and palladium with N,N-bis[2-(diphenylphosphino)ethyl]-phenylamine (a PNP ligand) have been synthesized and characterized by 1H NMR, 31P{1H} NMR, HRMS, Elemental Analysis, and X-ray Crystallography. NMR data that were obtained at… read more here.
Keywords: copper silver; nmr data; platinum; ligand ... See more keywords
A novel method for NMR data denoising based on discrete cosine transform and variable length windows
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Petroleum Science and Engineering"
DOI: 10.1016/j.petrol.2021.108852
Abstract: Abstract Raw nuclear magnetic resonance (NMR) data detected exhibits a low signal-to-noise ratio (SNR). The inversion results suffer from the low SNR of echo data. It is therefore essential to denoise the data before NMR… read more here.
Keywords: nmr data; variable length; length; length windows ... See more keywords
A new formulation for polymer fricke dosimeter and an innovative application of neural network to study dose profile from spin-echo NMR data
Sign Up to like & getrecommendations! Published in 2021 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2021.109444
Abstract: Abstract Dosimetric systems are used to evaluate absorbed dose and the induced effect caused by irradiation. The choice of dosimetric systems depends on their chemical and physical characteristics and in this study, the chemical Fricke… read more here.
Keywords: fricke dosimeter; nmr data; echo nmr; fricke ... See more keywords
Assignment of NMR data and Conformational analysis of larotrectinib and its precursors
Sign Up to like & getrecommendations! Published in 2021 at "Tetrahedron"
DOI: 10.1016/j.tet.2021.132064
Abstract: Abstract NMR experiments were used to identify the two main conformations of Larotrectinib and its synthetic precursor, the nitro compound 4. Conformational analysis by dynamic NMR was performed in different temperature and solvents, combining 2D… read more here.
Keywords: assignment nmr; data conformational; nmr data; analysis larotrectinib ... See more keywords
Strategies for introducing sulfur atom in a sugar ring: synthesis of 5-thioaldopyranoses and their NMR data
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Sulfur Chemistry"
DOI: 10.1080/17415993.2019.1616734
Abstract: Thiosugars containing a sulfur atom as heteroatom in the sugar ring are highly interesting. In particular, 5-thioaldopyranoses have attracted considerable attention because they exhibit biologically important properties as the substrates for glycosidases also can be… read more here.
Keywords: nmr data; sulfur atom; sugar ring; chemistry ... See more keywords
Hydraulic Conductivity Calibration of Logging NMR in a Granite Aquifer, Laramie Range, Wyoming.
Sign Up to like & getrecommendations! Published in 2019 at "Ground water"
DOI: 10.1111/gwat.12798
Abstract: In granite aquifers, fractures can provide both storage volume and conduits for groundwater. Characterization of fracture hydraulic conductivity (K) in such aquifers is important for predicting flow rate and calibrating models. Nuclear magnetic resonance (NMR)… read more here.
Keywords: hydraulic conductivity; diffusion; logging nmr; conductivity ... See more keywords
Integrated Analysis of the Bark Oil from Cinnamosma madagascariensis by GC(RI), GC-MS and NMR. 13C NMR data of Cyclocopacamphene and Cyclosativene
Sign Up to like & getrecommendations! Published in 2017 at "Natural Product Communications"
DOI: 10.1177/1934578x1701200235
Abstract: The composition of leaf and bark oils of Cinnamosma madagascariensis has been investigated by a combination of GC (RI), GC-MS and 13C NMR. The leaf oil contained mainly monoterpenes: myrcene (17.9%), limonene (17.8%), β-phellandrene (15.3%)… read more here.
Keywords: 13c nmr; bark; bark oil; cinnamosma madagascariensis ... See more keywords
Merging NMR Data and Computation Facilitates Data-Centered Research
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2021.817175
Abstract: The Biological Magnetic Resonance Data Bank (BMRB) has served the NMR structural biology community for 40 years, and has been instrumental in the development of many widely-used tools. It fosters the reuse of data resources… read more here.
Keywords: merging nmr; research; nmr data; bmrb nmrbox ... See more keywords
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24065440
Abstract: Classical molecular dynamics (MD) simulations are widely used to inspect the behavior of zinc(II)-proteins at the atomic level, hence the need to properly model the zinc(II) ion and the interaction with its ligands. Different approaches… read more here.
Keywords: zinc proteins; behavior zinc; zinc; nmr data ... See more keywords