the determination of gyration radius is a strong research for configuration of a macromolecule. italso reflects molecular compactness shape. in this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. we studiedthe changes of these factors as a function of temperature for acetylcholine receptor protein in gasphase with n...

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...

because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (da) and arachidonoyl dopamine (aa-da), the necessity of biocompatible carrier to keep them against oxidation is of importance. in this work, we explored the putative binding sites of da and aa-da to -lactoglobulin (blg) as potent carrier. docking results identified the binding si...

the mechanical properties including elastic stiffness constants as well as bulk modulus of palladium (pd) nanowire were calculated in the constant temperature and pressure (npt), ensemble by molecular dynamics (md) simulation technique. the quantum sutton-chen (q-sc) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. the temperature and pr...

in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

advanced technologies in molecular biology and modern experimental biophysics heavily rely not only on the knowledge of structure of essential proteins but also on their structural dynamics. the function of these bimolecular systems and the pathways along which the biological phenomena take place can be determined based on the knowledge of the molecular structure and behavior. as such, the simp...

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

potassium channels allow potassium flux and are essential for the generation of electric current acrossexcitable membranes. potassium channels are also the targets of various intracellular controlmechanisms; such that the suboptimal regulation of channel function might be related to pathologicalconditions. realistic studies of ion current in biologic channels present a major challenge for compu...