Metal-based anticancer drugs containing Pt (II) (e.g., cisplatin) are among the most effective drugs used in chemotherapy. These agents interfere with DNA’s functions and inhibit its ability to divide, thus destroying cancer cells. However, studies have shown that these types of drugs show limitations because of their lack of specificity in destroying cells. Thus, it is of interest to investiga...

The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the ONIOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane have been suggested: stepwise and concerted. The concerted mechanism, the concurrent abstraction ...

in this study, functionalized β-cyclodextrin (β-cd) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. all calculations were performed by gaussian 09 package using two layers oniom method at the oniom (mpw1pw91/6-311++g(d,p)/uff) level. in the first step, h2o2 is encapsulated in the hydrophobic cavity. in the second step, h2o2 molecule oxidized the ald...

We consider the minimization of hit error rate (BER) for OFDM systems with orthogonal precoders. For low S N Q we show that the conventional OFDM system is the optimal solution and the optimal precoder is the identity matrix. For high SNR, corresponding to a relatively practical range of BER, there are channel independent solutions for optimal precoders. One such solution is the DFT matrix and ...

To improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. A two-layered ONIOM Becke3- LYP: UFF calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the PCA-PEG-PCA copolymers. The Interaction enthalpies and the Gibbs free energies between acetamide ...

We present a hybrid ab initio molecular dynamics scheme that includes both DFT and HartreeFock based extended Lagrangian and converged post-Hartree-Fock Born-Oppenheimer components, combined within the framework of molecular fragmentation based electronic structure. The specific fragmentation algorithm used here is derived from ONIOM, but includes multiple, overlapping “model” systems. The inte...

In a series of systematic studies, we have investigated the molecular motion in crystals of the glycine polymorphs and determined their thermodynamic functions from an analysis of multitemperature atomic displacement parameters (ADPs) combined with ONIOM calculation on 15-molecule clusters. The studies are aimed at providing insight into the factors governing the relative stabilities of the α-,...