AIMS The purpose of the study was to analyze the relationship of survivin polymorphisms including -31G/C, -625G/C, 9194A/G and 9809T/C with the susceptibility to lung cancer. METHODS Polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP) was used to test the polymorphisms of -31G/C, -625G/C, 9194A/G and 9809T/C in 104 patients with lung cancer and 104 healthy controls. ...

The stereoselectivity of reaction of methyl acrylate, methyl methacrylate and methyl transcrotonate with cyclopentadiene was studied with ab initio RHF/6-31G* and B3LYP/6-31G* levels of theory. The stereoselectivities predicted for methyl acrylate and methyl methacrylate with cyclopentadiene in the gas phase were found to be in good agreement with experimental results. The preference of endo se...

By ab initio quantum mechanical calculations on P 2 S^ its equilibrium energy, geometry and vibrational frequencies along with their PED values have been obtained. The basis sets STO-5G, 6-31G, STO-5G* and 6-31G* were employed, and force field calculations were carried out at the STO-5G and the STO-5G* levels. The calculations show that the assignment for some bands between 180 and 260 cm " 1 s...

We have undertaken a DFT study of the nitride cluster fullerenes (NCFs) Ln3N@C80 for complete series fourteen lanthanides plus lanthanum by using PBE functional with Grimme’s dispersion correction (PBE-D2). tested DN and DND basis sets, which are equivalent to 6-31G 6-31G(d) Pople-type respectively. Due known convergence problems when treating lanthanide-containing systems, only set was it poss...

sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand anti-cancer agent, and reduces blood pressure, and also has anti-allergic effects.in this article, six theoretical methods have been used for calculation of physical parameters insolforaphane and several similar compounds. we calculated physical parameters like atomic charges.energy (ae) ...

enzymes catalyze many biological reactions. the rates of chemical reaction in the presence ofenzymes are, in some cases, accelerated more than 10 orders of magnitude relative to thecorresponding rates in solution.in this paper a comparison between optimized structures of two enzyme molecules in aspect ofenergy and dipole moment in different conditions including presence of metallic ion, without...

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

The thermal (E)/(Z)-isomerization of 3-methyl-4-pyrimidinimine, 3MePMI, has been studied in the gas phase at MP2/6-31G* and with the inclusion of medium effects using the polarizable continuum method, PCM(MP2/6-31G*), and the solvation model density method, SMD(MP2/6-31G*). For the free molecule and for 3MePMI in each of 14 solvents, the structures were determined of the (E)- and (Z)-isomers, o...

A set of supramolecular cage-structures--spherophanes--was studied at the density functional B3LYP level. Full geometrical structure optimisations were made with 6-31G and 6-31G(d) basis sets followed by frequency calculations, and electronic energies were evaluated at B3LYP/6-31++G(d,p). Three different symmetries were considered: C1, Ci, and Oh. It was found that the bonds between the benzene...