A number of significant structures NH3 (H2O) n (n= 1- 6) clusters have been identified by the quantum chemical methods ( RHF/3-21G, RHF/6-31G**, В3LYP/6-31G**, MP2/6-31G**). The cluster’s geometry configurations and intermolecular energy calculated

In this study, types of the intermolecular interactions, interaction energies, void analysis diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)zinc(II) dihydrate (Complex 1), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)nickel(II) 2), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)cobalt(II) 3), whose crystal structures were characterized before, investigated with help CrystalExplorer prog...

Ab initio all-electron molecular-orbital calculations are carried out to study the structures and relative stability of low-energy silicon clusters (Si(n),n = 12-20). Selected geometric isomers include those predicted by Ho et al. [Nature (London) 392, 582 (1998)] based on an unbiased search with tight-binding/genetic algorithm, as well as those found by Rata et al. [Phys. Rev. Lett. 85, 546 (2...

The performance of the newly proposed 6-31G(##) basis set for calculating the equilibrium structure and vibrational frequencies of transition metal carbonyl complexes has been studied at the HF and DFT levels of theory. The 6-31G(##) basis set has been constructed by augmentation of the 6-31G basis set by diffuse and polarization functions, which are generated from the corresponding 6-31G basis...

Tripeptide Tyr-Aaa-Gly (1a, 2b) is methionine-enkephalin analogues [Aaa = (R,S)-(1adamantyl)glycine]. The unique structure of adamantane is reflected in its highly unusual physical and chemical properties, which can have many applications including drug design and drug delivery. In this research, Quantum-mechanical calculations were performed at the HF/6-31G, HF/6-31G*, B3LYP/6-31G, B3LYP/6-31+...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

The intermolecular forces between anti–cancer molecules such as Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, Lobaplatin, Heptaplatin, Dicycloplatin, Eleutherobin, Epothilone B, Discodermolide and Taxol (Figures 1 and 2) and tumor multiple organs or tissues are of great importance in many areas of science including medicine, chemotherapy, pharmacology, medicinal chemistry, pharmaceutical che...

Saccharopine reductase from Magnaporthe grisea, an NADPH-containing enzyme in the α-aminoadipate pathway, catalyses the formation of saccharopine, a precursor to L-lysine, from the substrates glutamate and α-aminoadipate-δ-semialdehyde. Its catalytic mechanism has been investigated using quantum mechanics/molecular mechanics (QM/MM) ONIOM-based approaches. In particular, the overall catalytic p...

BACKGROUND Emerging evidence showed that common functional -31G>C polymorphism (rs9904341 G>C) in the promoter region of the survivin gene is involved in the regulation of survivin expression, thus increasing an individual's susceptibility to gastrointestinal tract (GIT) cancer; but individually published results are inconclusive. The aim of this systematic review and meta-analysis was to deriv...