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...

Graphene sheets are combined of Honeycombs lattice carbon-carbon bonds which have high natural frequencies, high strength, and high conductivity. Due to important applications of the graphene sheets particularly at higher frequencies, the study of their dynamic behavior is important in this frequency range. From Molecular Dynamics (MD) point of view as the dimensions of graphene sheet incline, ...

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...

the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) ...