Quantum Dynamics Study of the C(¹D) + HD Reaction on the ã¹A′ and b̃¹A″ Potential Energy Surfaces

We present an in-depth theoretical study of the C­(1D) + HD (v = 0, j = 0) → CD (CH) (v′, j′) + H (D) reaction using a time-dependent wave packet method with full Coriolis coupling on the Zhang–Ma–Bian potential energy surfaces (PESs) recently constructed by our group. The integral cross sections (ICS), differential cross sections, CD/CH branching ratios, and product state distributions are calculated over a wide range of collision energies. We find that the vibrational branching ratio defined as ICS­(v′=1)/ICS­(v′=0) obtained from the b̃1A″ PES is much smaller than that from the ã1A′ PES for both product channels, which may be attributed to the dynamical effects of the conical intersection regulated (CI-R) intermediate on the b̃1A″ PES. The collision energy dependence of CD/CH branching ratios displays oscillatory structures, which may be caused by the resonance states supported by the wells on the PESs. The high-temperature rate coefficients are also obtained and compared with previous results. The role of the excited-state PESs is also discussed

Discovery of Glycosyltransferases Involved in the Biosynthesis of Ligupurpuroside B

In this study, we report the characterization of three glycosyltransferases involved in the biosynthesis of ligupurpuroside B, a complex acylated phenolic glycoside in Ligustrum robustum. UGT85AF8 catalyzed the formation of salidroside from tyrosol. UGT79G7, an osmanthuside A 1,3-rhamnosyltransferase, and UGT79A19, an osmanthuside B 1,4-rhamnosyltransferase, sequentially converted osmanthuside A into ligupurpuroside B. Orthologs of UGT79G7 were also discovered from other plants producing verbascoside. These rhamnosyltransferases expand the toolbox for the biosynthesis of natural products with various sugar chains

Visible-Light-Induced Intramolecular C(sp²)–H Amination and Aziridination of Azidoformates via a Triplet Nitrene Pathway

Catalytic intramolecular C–H amination and aziridination reactions of <i>o</i>-allylphenyl azidoformates have been achieved under visible-light irradiation, providing a mild, clean, and efficient method for the synthesis of useful benzoxazolones and [5.1.0] bicyclic aziridines. Mechanistic studies suggest that a triplet nitrene acts as the reactive intermediate. The chemoselectivity of the reaction, with alkyl olefin aziridination ≫ electron deficient olefin aziridination ≈ C­(sp²)–H amination ≫ C­(sp³)–H amination was observed, which may be instructive in the development of an understanding of visible-light-induced triplet nitrene transformation reactions

Pd-Catalyzed Cascade Cyclization/Thiocarbonylation with Thioformates: Synthesis of Thioester-Functionalized Oxindoles

A Pd-catalyzed thiocarbonylative cyclization of N-(o-iodoaryl)­acrylamides with easily accessible thioformates has been developed. The reaction has a wide substrate scope with good yields and represents a powerful route to the synthesis of thioester-functionalized oxindoles. Both S-aryl and alkyl thioformates as the thioester sources were well tolerated. The active Pd–CO intermediate may play an important role in the transformation process

Additional file 2 of Hyb4mC: a hybrid DNA2vec-based model for DNA N4-methylcytosine sites prediction

Additional file 2: An example of the matrix output by the Attention layer

Additional file 3 of Hyb4mC: a hybrid DNA2vec-based model for DNA N4-methylcytosine sites prediction

Additional file 3: An example of the matrix output by the Sitecaps layer

Additional file 1 of Hyb4mC: a hybrid DNA2vec-based model for DNA N4-methylcytosine sites prediction

Additional file 1: Supplementary materials for Hyb4mC

Histogram of Gene Ontology (GO) Classification.

<p>The terms were summarized in three main categories (biological process, cellular component and molecular function) and 67 sub-categories. Right y-axis, percentage of unigenes; Left y-axis, number of unigenes.</p

MOESM7 of Genome-wide identification and expression profiling of glutathione transferase gene family under multiple stresses and hormone treatments in wheat (Triticum aestivum L.)

Additional file 7. Ka/Ks ratios of tandem duplication TaGST genes

MOESM5 of Genome-wide identification and expression profiling of glutathione transferase gene family under multiple stresses and hormone treatments in wheat (Triticum aestivum L.)

Additional file 5. The cis-elements in promoter region of 330 TaGST genes. A total of 15 cis-elements have been identified in TaGST gene promoter regions related to hormones, light, growth and development, and denfens and stress responses