Mahmod Bahar, H Golnabi, Mahsima Hamidi,
Volume 14, Issue 3 (10-2014)
Abstract
The aim of this study was to estimate Specific Absorption Rate (SAR) induced in human head tissues, by assuming human head as a cubical model filled with lossy dielectric material and exposed to electromagnetic plane waves. The research is carried out by computational simulation using C programming codes. The numerical technique used in this study was Finite Difference in Time Domain (FDTD) method, along with Perfectly Matched Layer (PML) as an appropriate absorbing boundary condition. Different conditions including exposure conditions as well as physical parameters are employed, in order to compare the results to the past literature. Finally, the penetration depth of one of the specified models is expressed by means of interpolation. The results which are in complete agreement with the others in some cases, suggests that considering the biological tissues as dispersive media, would result in correct estimations whereas changing in the structure of the model, doesn’t differ if precise predictions are not important. Furthermore, the penetration depth correlation to frequency is in line with what is expressed in theoretical papers.
Bahare Noohi, Mansour Zahedi, Mina Ghiasi,
Volume 1356, Issue 2 (No.1-111 1977)
Abstract
The most prevalent and important mechanism of bacterial resistance to &beta-lactam antibiotics, is the production of &beta-lactamase enzymes which inactivate these drugs by the hydrolytic cleavage of the four-membered &beta-lactam ring during two steps which is including the nucleophilic attack of the bridging hydroxide ion on the substrate and eventual protonation of the leaving amine group. During this reaction, metal ions play an important role in the catalytic process. Despite the availability of &beta-lactamase crystallographic structures, their mechanism of action is still unclear and no clinically useful inhibitors of these enzymes have been reported. Density functional theory (DFT) using B3LYP and 6-31G, 6-31G* and 6-311G** basis sets have been employed to calculate the details of electronic structure and electronic energy of catalytic reaction of CcrA enzyme active center from metallo-&beta-lactamase enzymes (M&betaLs), penicillin from &beta-lactam antibiotics, and the formed complexes including ES, ETS1, EI1, EI2, ETS2 and EP respectively, has been used. Also all the thermodynamic functions including ∆Hº, ∆Sº and ∆Gº to form two transition states, ETS1 and ETS2, and for the total reaction are evaluated at 25 °C, 31 °C, 37 °C and 40 °C and 1 atmosphere pressure. In all calculations solvent effects have been considered by using PCM method for water, ethanol, protein environment, nitro methane and carbon tetrachloride. Finally this reaction proceeds during an exothermic and spontaneous process, and the first step, the nucleophilic attack of the bridging hydroxide ion on the substrate, is the rate-limiting step
