Results 11 to 20 of about 1,635,553 (300)
Enhanced conformational space sampling improves the prediction of chemical shifts in proteins. [PDF]
, 2010 A biased-potential molecular dynamics simulation method, accelerated molecular dynamics (AMD), was combined with the chemical shift prediction algorithm SHIFTX to calculate (1)H(N), (15)N, (13)Calpha, (13)Cbeta, and (13)C' chemical shifts of the ankyrin ...
Abel, Barrett L +5 more
core +2 more sources
Estimation of Formation Enthalpy for Alkanes from 13C NMR Chemical Shifts
Chinese Journal of Magnetic Resonance, 2019 The quantitative relationship between the 13C NMR chemical shifts of alkanes and their formation enthalpy was studied. A new approach for calculating the formation enthalpy from the 13C NMR chemical shifts was proposed.
WU Ya-xin, CAO Chen-zhong, TENG Li-li
doaj +1 more source
Spectral Analyses and Structural Elucidation of Azilsartan
Chinese Journal of Magnetic Resonance, 2019 Azilsartan is a novel AT-1 angiotensin Ⅱ receptor blocker, which reduces blood pressure mildly without the side effect of cough. The drug is believed to have a large market potential. In this study, the drug was analyzed by ultraviolet spectroscopy (UV),
WANG Ya-lan +2 more
doaj +1 more source
Membranes, 2021 The results of NMR, and especially pulsed field gradient NMR (PFG NMR) investigations, are summarized. Pulsed field gradient NMR technique makes it possible to investigate directly the partial self-diffusion processes in spatial scales from tenth micron ...
Vitaliy I. Volkov +5 more
doaj +1 more source
Biophysics and Physicobiology, 2023 TAT rhodopsin extracted from the marine bacterium SAR11 HIMB114 has a characteristic Thr-Ala-Thr motif and contains both protonated and deprotonated states of Schiff base at physiological pH conditions due to the low pKa.
Sui Arikawa +6 more
doaj +1 more source
Computational NMR of Carbohydrates: Theoretical Background, Applications, and Perspectives
Molecules, 2021 This review is written amid a marked progress in the calculation of NMR parameters of carbohydrates substantiated by a vast amount of experimental data coming from several laboratories worldwide.
Leonid B. Krivdin
doaj +1 more source
Spectroscopy, Crystal and Molecular Structures of New 4-Acylpyrazolone Dinitrophenylhydrazones
Crystals, 2016 Still looking at the development of new materials with unique properties and taking advantage of the nucleophilic properties of amines to form stable azomethines, dinitrophenylhydrazine was reacted with 4-ethyl-5-methyl-2-phenyl-pyrazol-3-one and then ...
Omoruyi G. Idemudia, Eric C. Hosten
doaj +1 more source
Chemical potential shift induced by double-exchange and polaronic effects in Nd_{1-x}Sr_xMnO_3 [PDF]
, 2007 We have studied the chemical potential shift as a function of temperature in Nd$_{1-x}$Sr$_x$MnO$_3$ (NSMO) by measurements of core-level photoemission spectra.
A. Fujimori +8 more
core +1 more source
NMR Studies of Escherichia Coli Acyl Carrier Protein: Dynamic and Structural Differences of the Apo- and Holo-forms [PDF]
, 2006 Two indicators of conformational variability of Escherichia coli acyl carrier protein (ACP) have been investigated, namely backbone dynamics and chemical shift variations of ACP.
Eletr, Ziad +2 more
core +2 more sources
Interaction Mechanism between Cellobiose and Imidazolium Halide-based Ionic Liquids
BioResources, 2023 Ionic liquids (ILs) are excellent solvents for cellulose, but the dissolution mechanism is not deeply understood. In the present study, cellobiose was used as a model of cellulose, and the imidazolium halide-based ILs with the same cation of 1-butyl-3 ...
Ling Yang +6 more
doaj +2 more sources