New heterometallic hydride complexes that involve the addition of {Mg−H} and {Zn−H} bonds to group 10 transition metals (Pd, Pt) are reported. The side-on coordination a single Pd forms well-defined σ-complex. In contrast, three or Pt results in formation planar with subtly different geometries. We compare their structures through experiment (X-ray diffraction, neutron multinuclear NMR), comput...

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...

In this work, intra- and intermolecular halogen chalcogen bonds (HlgBs ChBs, respectively) present in the solid state of nucleic acids (NAs) have been studied at RI-MP2/def2-TZVP level theory. To achieve this, a Protein Data Bank (PDB) survey was carried out, revealing series structures which Br/I or S/Se/Te atoms belonging to nucleobases pentose rings were involved noncovalent interactions (NC...

Introduction: TGF-β Receptor Type 1 (TGF-β1), also known as activin kinase type 5 (ALK-5), is a biological target related to some types of cancer, such as breast cancer. Inhibition of this target is a strategy that has been studied as a way to treat cancer. In this way, the objective of this work is to use computational chemistry to evaluate the main interactions that occur between the main res...

For the first time novel high-energy conformers-A·T(wWC) (5.36), A·T(wrWC) (5.97), A·T(wH) (5.78), and A·T(wrH) (ΔG = 5.82 kcal·mol-1) (See Graphical Abstract) were revealed for each of the four biologically important A·T DNA base pairs - Watson-Crick A·T(WC), reverse Watson-Crick A·T(rWC), Hoogsteen A·T(H) and reverse Hoogsteen A·T(rH) at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of quant...