the aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside singlewall carbon nano tube (swcnt) using mathematical modeling. to achieve this goal, molecular dynamicssimulation has been performed to evaluate the interactions of ibuprofen isomers with swcnt in an aqueoussolution. results show that both chiral forms of ibuprofen molecules enter and remain insi...

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

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...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

phage elisa is a common method to confirm binding of obtained phages from phage display technique to related antigens. enzyme-conjugated antibody directed against the major capsid protein (pviii) or enzyme-conjugated secondary antibody against the primary antibody is used as a detection system in phage elisa. we have suggested to express an acid phosphatase (sapm) enzyme on m13 pix minor coat p...

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...

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 interaction between propranolol (prop) and human serum albumin (hsa) was studied in the presence of dimethyl methylphosphonate (dmmp). dmmp is usually considered as a simulant for chemical warfare agents (cwas). for this purpose fluorescence quenching, resonance light scattering (rls), synchronous, three-dimensional fluorescence spectroscopy and molecular dynamics (md) simulation were emplo...

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, ...

studying the interaction of pharmaceutical ionic liquids with human serum albumin (hsa) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. in this respect, in the present work, the interactions of benzalkonium ibuprofenate, as a well-known active pharmaceutical ionic liquid, benzalkonium chloride, and also sodium ibuprof...