ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g*for total energy calculation are reported for z-cyclooctene (1). the most favorable conformation of 1 is theunsymmetric boat-chair (1-bc) geometry. potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. the process via a chair transition sta...

serum albumin is the most aboundant protein in blood plasma. its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. in this paper,albumin-methanol solution simulation is carried out by three techniques including montecarlo (mc), molecular dynamic (md) and langevin dynamic (ld) simulations. byinvestigating energy changes by time and temperature (between 27...

Little seed canary grass (Phalaris minor L.) is a major weed in wheat fields in some parts of Iran. To evaluate the efficacy of molecular and greenhouse methods in detecting the resistance of 49 biotypes of canary grass(Phalaris. Spp) to acetyl-CoA carboxylase-inhibiting herbicides, two methods including whole plant screening and PCR-based molecular methods were applied. Results showed that the...

this study reports the synthesis of chitosan anchored schiff base, ([2-oxo-1h-indol-3-ylidene] amino) chitosan and its cu (ii) metal complex. the complex was characterized by elemental analysis, ft-ir spectrum, thermogravimetry analysis .the crystallinity of the compound was analyzed by powder x-ray diffraction technique. the catalytic efficiency of complex was studied in the oxidation of alcoh...

hyperdiamonds are covalently bonded fullerenes in crystalline forms, more or less related todiamond, and having a significant amount of sp3 carbon atoms. design of severalhypothetical crystal networks was performed by using our original software programscvnet and nano-studio. the topology of the networks is described in terms of the netparameters and several counting polynomials, calculated by ...

the interaction between proteins and membranes has an important role in biological pro-cesses.we have calculated energies of interaction between melittin and dmpc bilayer in differenttemperatures. we have used the charmm software for md simulation under the canonical (n,v, e) ensemble at different temperatures. the computations have shown that water moleculeshave more penetration into the bilay...

all species in the genus lysiphlebus förster (hymenoptera: braconidae, aphidiinae) are solitary endoparasitoids of aphids, which are one of the most difficult and unknown taxonomic groups to identify. a pair of species-specific primers as a molecular marker was designed to identify the most abundant and important aphid parasitoid wasp, l. fabarum marshall, collected from guilan province (iran)....

to determine ancient seed species, 3250-3450 year-old charred seeds obtained from different iranian archaeological sites were studied using scanning electron microscopy (sem) and molecular analysis. sem analysis of ancient seeds revealed that the surface of the seeds was damaged. therefore, we could not accurately identify their species. molecular analysis on ancient specimens was done on diffe...

the 2-(methylamino) pyridine, l, reacts with cucl in thf to give hexameric copper (i) complex, [cucl(l)]6. the molecular structure has been determined by using single-crystal x-ray diffraction method. the complex crustallizes in the monoclinic space group p21/n with four molecules per unit cell. the unit cell dimensions are a = 8.3495 (15), b = 15.622 (6), and c = 17.030(4) å with b= 98.55 (2)°...

introduction : the innate immune system as the first line of defense against the pathogens recognizes pathogen-associated molecular patterns (pamps) by toll-like receptors (tlrs). interaction of bacterial pamps by tlrs results in activation of innate and acquired immunity. fimh adhesin, a minor component of type 1 fimbriae encoded by uropathogenic escherichia coli (upec) is a pamp of tlr4 that ...