Complete C-13 NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces
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We present a comparative study of the structural properties of three different models for the Si(001)-SiO2 interface. The models are obtained by attaching different crystalline forms of SiO2, such as tridymite and beta-cristobalite, to Si(001). In the case ...
We have determined the crystal structure of YodA, an Escherichia coli protein of unknown function. YodA had been identified under conditions of cadmium stress, and we confirm that it binds metals such as cadmium and zinc. We have also found nickel bound in ...
The structural prototype of a new generation of regioselectively addressable functionalized templates (RAFTs) for use in protein de novo design has been synthesized and crystallized. The structure of the aromatically substituted cyclodecapeptide was determ ...
A C-13 CPMAS NMR experiment at high field (11.7 T) has produced significantly improved dispersion for the a form of testosterone, allowing revisions and extensions to be made to the assignments. Correlations shown by an INADEQUATE two-dimensional spectrum, ...
The investigation of H-1-H-1 spin-diffusion build-up curves using a rate matrix analysis approach shows that high-resolution magic angle spinning NMR of protons, applied to powdered organic compounds, provides a method to probe crystalline arrangements. Th ...
BACKGROUND: APOBEC3G (apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G) has antiretroviral activity associated with the hypermutation of viral DNA through cytosine deamination. APOBEC3G has two cytosine deaminase (CDA) domains; the catal ...
4-benzoylpyridine thiosemicarbazone (H(4)Bz(4)DH) and N(4')-phenyl-4-benzoylpyridine thiosemicarbazone (H4Bz4Ph) were obtained and fully characterized by infrared, UV and NMR spectroscopies. The assignment of the NMR signals was made by using DEPT135 and t ...
A natural shockwave event led to the formation of a new crystalline polymorph of carbon in gneisses from the Popigai crater, Russia. The new species occupies the interior of a multiphase assemblage and is entirely enveloped by lonsdaleite and graphite. Pol ...
A new cubic Ta-bronze (1) KTa1+z+(5-delta)O3 [z similar or equal to 0.107 (3)] was obtained on a cathode by molten salt electrolysis of the system K2TaOF5-K3TaO2F4-(KF + NaF + LiF)(cutectic). Black, metallic cubic crystals of (1) are formed together with t ...
Using a first-principles approach, we characterize P-b-type defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structural models. Application to the Pb center at the Si(111)-SiO2 interface, for which the atomic structure ...
