statement of problem: currently there are three recognized theories about the diameter of prepared dowel space in endodontically treated teeth. diameter of the dowel is commonly contributed to the root fracture. purpose: this study used a 3 dimensional (3d) finite element method to predict stress distribution in endodontically treated central maxillary tooth with cast post and core with various...

Rab3a is a small GTPase that binds selectively to secretory vesicles and switches between active, GTP-bound and inactive, GDP-bound conformations. In yeast, Rab and SM-genes interact genetically to promote vesicle targeting/fusion. We tested different Rab3a conformations and genetic interactions with the SM-gene munc18-1 on the docking function of Rab3a in mammalian chromaffin cells. We express...

Objective: Proprotein convertase subtilisin kexin 9 (PCSK9) has medical significance in lowering cholesterol levels. Inhibitors target and inactivate PCSK9 in the liver. Knocking out PCSK9 reduces the amount of harmful low-density lipoprotein cholesterol (LDL-C) circulating in the bloodstream. There are two known inhibitors for treating the cardiovascular disease “Arilocumab” and “Evalocumab.” ...

Cross-docking is a an important logistics strategy in which freight is unloaded from inbound vehicles and directly loaded into outbound vehicles, with little or no storage in between. This study considers a crossdocking system which combines the vehicle routing problem with crossdocking (VRPCD) for both inbound and outbound operations and truck sequencing problem at docks. The objective is to m...

We present a two-stage hybrid-resolution approach for rigid-body protein-protein docking. The first stage is carried out at low-resolution (15°) angular sampling. In the second stage, we sample promising regions from the first stage at a higher resolution of 6°. The hybrid-resolution approach produces the same results as a 6° uniform sampling docking run, but uses only 17% of the computational ...

disposition and transportation of anticancer drugs by human serum albumin (hsa) affects their bioavailability, distribution and elimination. in this study, the interaction of a set of anticancer drugs with hsa was investigated by molecular dynamics and molecular docking simulations. the drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

Despite the large computational costs of molecular docking, the default scoring functions are often unable to recognize the active hits from the inactive molecules in large-scale virtual screening experiments. Thus, even though a correct binding pose might be sampled during the docking, the active compound or its biologically relevant pose is not necessarily given high enough score to arouse th...

Background: This study aimed to evaluated trends for iron and manganese concentrations in wells, reservoirs, and water distribution networks in Qom city during the summer of 2012. Methods: This was a cross-sectional study. The studied scopes consisted of groundwater (60 wells), reservoirs (10 tanks), and water distribution network (33 points). One sample was taken from each source monthly. Stat...

Computational docking of small-molecule ligands into protein receptors is an important tool for modern drug discovery. Although conformational adjustments are frequently observed between the free and ligand-bound states, the conformational flexibility of the protein is typically ignored in protein-small molecule docking programs. We previously described the program RosettaLigand, which leverage...