background and objectives: mycobacterium tuberculosis complex is consisted of homogenous organisms. they are slowly growing mycobacteria and their isolation and identification are difficult and time consuming. differentiation of mycobacterium bovis, causative mammalian tuberculosis, from other members of mycobacterium tuberculosis complex is very important in epidemiology and control of disease...

  Objective(s): A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Artificial neural networks (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. We proposed a structure that obtains binding energy using physicochemical molecular descripti...

living organisms can sense and respond to external and internal stimuli. response isdemonstrated in many forms including modulation of gene expression profiles, motility,secretion, cell death, etc. nevertheless, all forms share a basic property: they depend on sensingsmall changes in the concentration of an effector molecule or subtle conformational changes ina protein and invoking the appropri...

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

We present the first fundamental simulation method for the determination of crater morphology due to femtosecond-pulse laser damage. To this end we have adapted the particle-in-cell (PIC) method commonly used in plasma physics for use in the study of laser damage and developed the first implementation of a pair potential for PIC codes. We find that the PIC method is a complementary approach to ...

The dihydrogen complex W(CO)(5)(H(2)) can be both generated and dissociated in polymer matrices by UV photolysis at 220 K and 90 K, respectively, suggesting a potential "UV-activated" mechanism for hydrogen storage and release.

Decades of large, apparently well-designed clinical trials have failed to generate reproducible results in the investigation of many complex rapidly evolving and changing conditions such as sepsis. One possibility for the failure is that 20th century threshold science may be too simplistic to apply to complex rapidly changing conditions, especially those with unknown times of onset. There is an...

Successful predictions of peptide MHC binding typically require a large set of binding data for the specific MHC molecule that is examined. Structure based prediction methods promise to circumvent this requirement by evaluating the physical contacts a peptide can make with an MHC molecule based on the highly conserved 3D structure of peptide:MHC complexes. While several such methods have been d...