In this paper the mechanical behavior of silicon carbide (SiC) nanotubes are investigated by molecular dynamics which an effective and accurate way of modeling the behavior of nanostructures. The interactions of atoms in SiCNT are described using...

Molecular dynamics simulations were performed to analysis dynamics and structure of water molecules during thermal unfolding process. Some water characters such as diffusion coefficient and radial distribution function were used to trace water...

This article describes initial and final configurations of methane hydrate structure I as PDB file at various cage occupancies and different temperatures. Cage occupancies from full occupancy to 75% at three temperatures ...

Accumulation of IL ions near the surface as aggregation has a solid like behavior over 19 Å distance away from electrode showing a layer-by-layer structure. Number density profile of [EMIM]+ cation, [PF6]- anion, and IL ...

Introduction: In chemical biology and biomolecular engineering,

rational design is the strategy of creating new molecules with certain

functionality, basedupon the ability to predicthowthe molecule\\\\\\\\\ ...

intermolecular energies on

this behavior using a molecular dynamics simulation technique. In the simulation, we choose the Lennard-Jones (LJ) intermolecular

potential energy function. The LJ potential is known to be an effective potential...

In this work, molecular dynamics approach was used to study of thermal denaturation mechanism of spinach plastocyanin protein and related molecular dynamics advantages are presented. The only significant change in Cα RMSD and Rg plot was seen at 453...

in the pharmaceutical and food industries. Despite the extensive empirical research on nano-curcumin, the behavior and formation of the curcumin nanoemulsion have not been theoretically investigated. Molecular dynamics Simulation of nanoemulsion systems is performed...