Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions

Nonlocal (NL) van der Waals correlation has been incorporated into the spin-component and spin-opposite scaled double-hybrid density functionals (DHDFs) for noncovalent interactions. The short-range attenuation parameters for the tested DHDFs with the NL correlations are optimized by minimizing the mean absolute deviations (MADs) against the S66 database. And consequently, the obtained DHDFs with the NL correlations are denoted as PWPB95-NL, DSD-BLYP-NL, DSD-PBEP86-NL, and DOD-PBEP86-NL. These four DHDFs with the NL correlations are further assessed with the S22B, NCCE31, and ADIM6 databases. On the basis of our benchmark computations, the cooperation of the NL correlation and the spin-component and spin-opposite scaled DHDFs is successful for noncovalent interactions. However, the performances of the four aforementioned DHDFs with the NL correlations on the charge transfer interactions are less than satisfactory

Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions

We have optimized two double-hybrid density functionals (DHDFs) within the frameworks of B2PLYP and mPW2-PLYP against the S22B database. These two functionals are denoted as B2NC-PLYP and mPW2NC-PLYP, where “NC” represents noncovalent interaction. The DHDFs of B2NC-PLYP and mPW2NC-PLYP are optimized free of dispersion and counterpoise corrections with triple-ζ quality basis sets. Combined with the aug-cc-pVTZ basis set, these two functionals are further assessed with the S66 database. According to our computations, both the B2NC-PLYP and mPW2NC-PLYP functionals seem to be competent for investigating noncovalent interactions. Note that the triple-ζ quality basis sets with adequate polarization and diffuse functions should be employed for practical applications. However, different exchange and correlation functionals may be selected and/or modified to reduce the amount of the Fock-exchange in the future

Asymmetric Michael Addition of Substituted Rhodanines to α,β-Unsaturated Ketones Catalyzed by Bulky Primary Amines

A bulky group was introduced by design into a diamine catalyst, and a series of robust and tunable bulky chiral primary amine catalysts were developed and successfully applied in the direct conjugate addition of substituted rhodanines to α,β-unsaturated ketones. High yields (up to 99%) and excellent diastereoselectivities (up to 99:1 dr) and enantioselectivities (up to 98% ee) were observed

Additional file 1 of Phosphorylation of EZH2 differs HER2-positive breast cancer invasiveness in a site-specific manner

Supplementary Material 1: Supplementary Fig. 1. EZH2-related genes in tumors provided by bioinformatics analysis based on TCGA-BRCA using STRING, and metascape databas

Palladium-Catalyzed Intermolecular Azidocarbonylation of Alkenes via a Cooperative Strategy

A novel intermolecular β-azidocarbonylation reaction of alkenes has been developed in which a combination of iodine­(III)-mediated alkene activation and palladium-catalyzed carbonylation was demonstrated as an efficient strategy for the difunctionalization of alkenes. A variety of β-azido carboxylic esters were obtained from mono- and 1,1-disubstituted terminal alkenes with excellent regioselectivities. In addition, the introduced azido group can be reduced to an amine group, providing a facile access to β-amino acid derivatives from simple olefins

Diels–Alder Click-Based Hydrogels for Direct Spatiotemporal Postpatterning via Photoclick Chemistry

Click chemistry not only has been applied to the design of hydrogel scaffolds for 3D cell culture, but also is an efficient way for hydrogel postfunctionalization and spatiotemporal patterning. To the best of our knowledge, only azide–alkyne cycloaddition (SPAAC) has been exploited by combining photoinitiated thiol–ene click reaction to realize the 3D patterning of hydrogels. In this work, the cyclohexene derivative, which “clicked” by functional groups between furyl and maleimide, were successfully functionalized by thiol-modified molecules or peptides through thiol–ene click reaction. It illustrates a hydrogel that formed via Diels–Alder (DA) click chemistry between furyl-modified hyaluronic acid and bimaleimide functional PEG molecule can be allowed for the directly photoactivated thiol–ene chemistry for hydrogel spatiotemporal patterning. Since the cyclohexene derivatives produced by DA reaction can be employed in all subsequent 3D network patterning by using photoclick reactions, it suggests a new way to design and postfunctionalize all of the DA click-based hydrogels with specific regional bioactive cues

Additional file 1: Figure S1. of Isolation and characterization of chromosomal markers in Poa pratensis

PpCR-1 monomer hunting from the amplified sequence by designated primers of clone 6. Figure S2. PpTR-1 monomer hunting from the amplified sequence by designated primers of clone 1. Figure S3. PpTR-2 monomer hunting from the amplified sequence by designated primers of clone 23. Figure S4. PpTR-3 monomer hunting from the amplified sequence by designated primers of clone 94. (DOC 44 kb

Asymmetric Michael Addition of Substituted Rhodanines to α,β-Unsaturated Ketones Catalyzed by Bulky Primary Amines

A bulky group was introduced by design into a diamine catalyst, and a series of robust and tunable bulky chiral primary amine catalysts were developed and successfully applied in the direct conjugate addition of substituted rhodanines to α,β-unsaturated ketones. High yields (up to 99%) and excellent diastereoselectivities (up to 99:1 dr) and enantioselectivities (up to 98% ee) were observed

Asymmetric Michael Addition of Substituted Rhodanines to α,β-Unsaturated Ketones Catalyzed by Bulky Primary Amines

A bulky group was introduced by design into a diamine catalyst, and a series of robust and tunable bulky chiral primary amine catalysts were developed and successfully applied in the direct conjugate addition of substituted rhodanines to α,β-unsaturated ketones. High yields (up to 99%) and excellent diastereoselectivities (up to 99:1 dr) and enantioselectivities (up to 98% ee) were observed

Asymmetric Michael Addition of Substituted Rhodanines to α,β-Unsaturated Ketones Catalyzed by Bulky Primary Amines

A bulky group was introduced by design into a diamine catalyst, and a series of robust and tunable bulky chiral primary amine catalysts were developed and successfully applied in the direct conjugate addition of substituted rhodanines to α,β-unsaturated ketones. High yields (up to 99%) and excellent diastereoselectivities (up to 99:1 dr) and enantioselectivities (up to 98% ee) were observed