In this study, we have mapped the surface charge of wool fibers using chemically specific high-resolution force spectroscopy in order to better understand the dispersion of amino acids in relation to fiber morphology. The inter-surface forces between standard atomic force microscopy (AFM) probe tips (tip radius ~ 50 nm) functionalized with COOH and NH(3) terminated alkanethiol self assembling m...

Existing protein-ligand docking methods computationally screen thousands to millions of organic molecules against protein structures, trying to find those with complementary shapes and highest binding free energies. To allow large molecular databases to be screened rapidly, simple and approximative scoring functions are used as a fast filter, resulting in low hit rates. Therefore, docking hit l...

in this research, the daily precipitation data of 1437 synoptic, climatic and rain gauging stations of iran in the time interval 1961- 2004 (equal to 15705 days) was utilized. using kriging geostatistics method, the data were interpolated on the pixels of 15 *15km2, so as an array to the dimension of 15705 * 7187 was formed. to identify the fittest distribution of the days with over 5.0mm preci...

The purpose of this study was to accurately quantify contralateral differences of the scaphoid in three-dimensional space to evaluate the feasibility of using the healthy contralateral bone as a reconstruction template in the preoperative planning of complex mal- or nonunions. Three-dimensional surface models of the left and right scaphoids were reconstructed from computed tomography images and...

We have developed a rigorous computational screening protocol to identify novel fragment-like inhibitors of N(5)-CAIR mutase (PurE), a key enzyme involved in de novo purine synthesis that represents a novel target for the design of antibacterial agents. This computational screening protocol utilizes molecular docking, graphics processing unit (GPU)-accelerated molecular dynamics, and Molecular ...

During crystallization the control and effective distribution of heat transfer from the solution to the heat exchanger (HE) plays an important role. Inhomogeneity in temperature on the HE-surface limits the production capacity and increases the tendency of an isolating scale layer formation. To avoid scaling, scraper blades on the HE are commonly used. In a typical axi-symmetric geometry the sc...

The calculation of protein interaction energetics is of fundamental interest, yet accurate quantities are difficult to obtain due to the complex and dynamic nature of protein interfaces. This is further complicated by the presence of water molecules, which can exhibit transient interactions of variable duration and strength with the protein surface. The T-cell receptor (TCR) and its staphylococ...

We report measurements of the streaming current, an electrical current generated by a pressure-driven liquid flow, in individual rectangular silica nanochannels down to 70 nm in height. The streaming current is observed to be proportional to the pressure gradient and increases with the channel height. As a function of salt concentration, it is approximately constant below approximately 10 mM, w...

INTRODUCTION Advances in digital computed tomography prompted the authors to use this technique to measure correlations between the lumbar spinal canal and the dural sac. The aim of the study was to: 1. Evaluate the value of surgical decompression of neural structures using digital computed tomography. 2. Establish mathematical correlations between the surface area of the dural sac and the narr...