in this study the operations of melting of au15ag40 nanoalloy have been studied using the molecular dynamic simulations through the gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. the melting characteristics are determined by the analysis of variations in the potential energy. the calculations indicate that the melting of au15ag...

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...

Over the past years, two-dimensional materials such as graphene, phosphorene, silicene, and boron-nitride have attracted the attention of many researchers. After the successful synthesis of graphene, due to its many new applications, researches began to produce nanosheets from other elements, and among these elements, boron was one of the options. In the periodic table of elements, boron is ahe...

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...

in this paper, we use molecular dynamics and finite element simulations to determine the mechanical properties of single-crystal metal of silver (ag) with nano-holes. the lattice transition method from 3-dimensions into 2-dimentions in molecular dynamics simulation as well as plane stress model in finite element method, is used to lessen the simulation time consuming. elasticity module reductio...

The present study involves a novel computational technique, regarding simultaneous use of the pseudo particle method, Poisson integral method and a special-purpose computer originally designed for molecular dynamics simulations (MDGRAPE-3). In the present calculations, the dynamics of two colliding vortex rings have been studied using the vortex method. The present acceleration technique allows...

Molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. By this method we can calculate many chemical and biochemical properties of large scale biological systems. In this work all-atom molecular dynamics simulation of polyalanine (PA) was investigated in the presence of 0.224, 0.448, 0.673, 0.897 and 1.122 M of guanidinium chlorid...