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...

The mechanism of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amide was studied by quantum chemical calculations. The transition states of eight molecules were fully optimized at the ab initio HF/3-21G and density functional B3LYP/3-21G levels with Gaussian 98. The activation energies were calculated at the B3LYP/6-31+G(3df,2p)//B3LYP/3-21G l...

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2, have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm" (539 J/mol) and 140 cm" (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, r...

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

Employing introductory (3-21G RHF) and medium-size (6-311++G∗∗ B3LYP) ab initio calculations, complete conformational libraries, containing as many as 27 conformers, have been determined for diamide model systems incorporating the amino acids valine (Val) and phenylalanine (Phe). Conformational and energetic properties of these libraries were analyzed. For example, significant correlation was f...

In this paper we investigate (using AM1 semi-empirical as well as HF methods at the STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G** level) the conformations, geometrical parameters, Mulliken charges, and solvation effects of the triphosphate form of AZT (AZTTP), as well as the thymidine nucleotide (dTTP) structure. Our calculated geometrical parameters and Mulliken charges, with and without solvation...

Receptor Associated Protein 80 (RAP80) is a subunit of the BRCA1-A complex and targets BRCA1 to DNA damage sites in response to DNA double strand breaks. Since mutations of BRCA1 are associated with familial ovarian cancers, we screened 26 ovarian cancer-derived cell lines for RAP80 mutations and found that TOV-21G cells harbor a RAP80 mutation (c.1107G >A). This mutation generates a stop codon...

A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordinatio...

We recently identified HSulf-1 as a down-regulated gene in ovarian carcinomas. Our previous analysis indicated that HSulf-1 inactivation in ovarian cancers is partly mediated by loss of heterozygosity and epigenetic silencing. Here, we show that variant hepatic nuclear factor 1 (vHNF1), encoded by transcription factor 2 gene (TCF2, HNF1beta), negatively regulates HSulf-1 expression in ovarian c...